[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C68H122N35O77P21S — CID 157127991

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESCC(C)(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O.CC(COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.CC(COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1cnc2c(=O)[nH]c(N)nc21.CC(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O.C[C@@H](CSCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@H](COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.Nc1nc2c(ncn2CC(CO)COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H18N5O12P3.3C10H18N5O11P3.C10H18N5O10P3S.2C9H16N5O11P3/c11-10-13-8-7(9(17)14-10)12-4-15(8)1-6(2-16)3-25-5-28(18,19)26-30(23,24)27-29(20,21)22;1-10(2,3-15-4-12-6-7(15)13-9(11)14-8(6)16)24-5-27(17,18)25-29(22,23)26-28(19,20)21;2*1-6(2-15-4-12-7-8(15)13-10(11)14-9(7)16)3-24-5-27(17,18)25-29(22,23)26-28(19,20)21;1-6(2-15-4-12-7-8(15)13-10(11)14-9(7)16)3-29-5-26(17,18)24-28(22,23)25-27(19,20)21;1-5(14-3-11-6-7(14)12-9(10)13-8(6)15)2-23-4-26(16,17)24-28(21,22)25-27(18,19)20;1-5(2-14-3-11-6-7(14)12-9(10)13-8(6)15)23-4-26(16,17)24-28(21,22)25-27(18,19)20/h4,6,16H,1-3,5H2,(H,18,19)(H,23,24)(H2,20,21,22)(H3,11,13,14,17);4H,3,5H2,1-2H3,(H,17,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,16);3*4,6H,2-3,5H2,1H3,(H,17,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,16);2*3,5H,2,4H2,1H3,(H,16,17)(H,21,22)(H2,18,19,20)(H3,10,12,13,15)/t;;6-;;6-;;/m..0.1../s1
InChIKeyAISOULOUZVCABJ-NIDPHFMFSA-N
MW3344.41 g/mol
LogP-2.43
Rot. Bonds68

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 157127991) has the molecular formula C68H122N35O77P21S and a molecular weight of 3344.41 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID157127991
Molecular FormulaC68H122N35O77P21S
Molecular Weight3344.41 g/mol
Exact Mass3343.09
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESCC(C)(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O.CC(COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.CC(COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1cnc2c(=O)[nH]c(N)nc21.CC(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O.C[C@@H](CSCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@H](COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.Nc1nc2c(ncn2CC(CO)COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H18N5O12P3.3C10H18N5O11P3.C10H18N5O10P3S.2C9H16N5O11P3/c11-10-13-8-7(9(17)14-10)12-4-15(8)1-6(2-16)3-25-5-28(18,19)26-30(23,24)27-29(20,21)22;1-10(2,3-15-4-12-6-7(15)13-9(11)14-8(6)16)24-5-27(17,18)25-29(22,23)26-28(19,20)21;2*1-6(2-15-4-12-7-8(15)13-10(11)14-9(7)16)3-24-5-27(17,18)25-29(22,23)26-28(19,20)21;1-6(2-15-4-12-7-8(15)13-10(11)14-9(7)16)3-29-5-26(17,18)24-28(22,23)25-27(19,20)21;1-5(14-3-11-6-7(14)12-9(10)13-8(6)15)2-23-4-26(16,17)24-28(21,22)25-27(18,19)20;1-5(2-14-3-11-6-7(14)12-9(10)13-8(6)15)23-4-26(16,17)24-28(21,22)25-27(18,19)20/h4,6,16H,1-3,5H2,(H,18,19)(H,23,24)(H2,20,21,22)(H3,11,13,14,17);4H,3,5H2,1-2H3,(H,17,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,16);3*4,6H,2-3,5H2,1H3,(H,17,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,16);2*3,5H,2,4H2,1H3,(H,16,17)(H,21,22)(H2,18,19,20)(H3,10,12,13,15)/t;;6-;;6-;;/m..0.1../s1
InChIKeyAISOULOUZVCABJ-NIDPHFMFSA-N
XLogP-2.43
TPSA1756.87 Ų
H-Bond Donors43
H-Bond Acceptors78
Rotatable Bonds68
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003344.41
LogP ≤ 5-2.43
H-Bond Donors ≤ 543
H-Bond Acceptors ≤ 1078

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 160794020
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 137046969
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635836
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 135485600
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid
CID 137083265
[(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635839
2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid
CID 160660124
[(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid
CID 158238317
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 157127991) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is CC(C)(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O.CC(COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.CC(COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1cnc2c(=O)[nH]c(N)nc21.CC(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O.C[C@@H](CSCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@H](COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.Nc1nc2c(ncn2CC(CO)COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is AISOULOUZVCABJ-NIDPHFMFSA-N. The full InChI is InChI=1S/C10H18N5O12P3.3C10H18N5O11P3.C10H18N5O10P3S.2C9H16N5O11P3/c11-10-13-8-7(9(17)14-10)12-4-15(8)1-6(2-16)3-25-5-28(18,19)26-30(23,24)27-29(20,21)22;1-10(2,3-15-4-12-6-7(15)13-9(11)14-8(6)16)24-5-27(17,18)25-29(22,23)26-28(19,20)21;2*1-6(2-15-4-12-7-8(15)13-10(11)14-9(7)16)3-24-5-27(17,18)25-29(22,23)26-28(19,20)21;1-6(2-15-4-12-7-8(15)13-10(11)14-9(7)16)3-29-5-26(17,18)24-28(22,23)25-27(19,20)21;1-5(14-3-11-6-7(14)12-9(10)13-8(6)15)2-23-4-26(16,17)24-28(21,22)25-27(18,19)20;1-5(2-14-3-11-6-7(14)12-9(10)13-8(6)15)23-4-26(16,17)24-28(21,22)25-27(18,19)20/h4,6,16H,1-3,5H2,(H,18,19)(H,23,24)(H2,20,21,22)(H3,11,13,14,17);4H,3,5H2,1-2H3,(H,17,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,16);3*4,6H,2-3,5H2,1H3,(H,17,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,16);2*3,5H,2,4H2,1H3,(H,16,17)(H,21,22)(H2,18,19,20)(H3,10,12,13,15)/t;;6-;;6-;;/m..0.1../s1.
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 3344.41 g/mol, XLogP of -2.43, 68 rotatable bonds, 43 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hydroxypropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[1-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 157127991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).