2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one

C20H22N9O11P — CID 137149240

IUPAC2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2OC3COC4C(COP(=O)(O)OC2C3O)OC(c2cnn3c(=O)[nH]cnc23)C4O)c(=O)[nH]1
InChIInChI=1S/C20H22N9O11P/c21-19-26-16-9(17(32)27-19)24-5-28(16)18-14-10(30)7(39-18)2-36-13-8(3-37-41(34,35)40-14)38-12(11(13)31)6-1-25-29-15(6)22-4-23-20(29)33/h1,4-5,7-8,10-14,18,30-31H,2-3H2,(H,34,35)(H,22,23,33)(H3,21,26,27,32)/t7?,8?,10?,11?,12?,13?,14?,18-/m1/s1
InChIKeyGSCGDMGHPNZCQG-LQCBAALCSA-N
MW595.42 g/mol
LogP-2.91
Rot. Bonds2

About 2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one

2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one (PubChem CID 137149240) has the molecular formula C20H22N9O11P and a molecular weight of 595.42 g/mol. Its IUPAC name is 2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one
PubChem CID137149240
Molecular FormulaC20H22N9O11P
Molecular Weight595.42 g/mol
Exact Mass595.12
IUPAC Name2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2OC3COC4C(COP(=O)(O)OC2C3O)OC(c2cnn3c(=O)[nH]cnc23)C4O)c(=O)[nH]1
InChIInChI=1S/C20H22N9O11P/c21-19-26-16-9(17(32)27-19)24-5-28(16)18-14-10(30)7(39-18)2-36-13-8(3-37-41(34,35)40-14)38-12(11(13)31)6-1-25-29-15(6)22-4-23-20(29)33/h1,4-5,7-8,10-14,18,30-31H,2-3H2,(H,34,35)(H,22,23,33)(H3,21,26,27,32)/t7?,8?,10?,11?,12?,13?,14?,18-/m1/s1
InChIKeyGSCGDMGHPNZCQG-LQCBAALCSA-N
XLogP-2.91
TPSA276.55 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.42
LogP ≤ 5-2.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 140899401
2-amino-9-[(6R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137295286
2-amino-9-[(1S,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 174009991
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136503951
2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 140899307
2-amino-9-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137132430
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-(6-methylpurin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137132425
Cyclic di-GMP sodium
CID 166450463
2-amino-9-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 140896833
2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-methylpurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 135961791
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12-trihydroxy-18-methoxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137132497
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 155532083

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one (CID 137149240) is 2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2OC3COC4C(COP(=O)(O)OC2C3O)OC(c2cnn3c(=O)[nH]cnc23)C4O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one?
The InChIKey is GSCGDMGHPNZCQG-LQCBAALCSA-N. The full InChI is InChI=1S/C20H22N9O11P/c21-19-26-16-9(17(32)27-19)24-5-28(16)18-14-10(30)7(39-18)2-36-13-8(3-37-41(34,35)40-14)38-12(11(13)31)6-1-25-29-15(6)22-4-23-20(29)33/h1,4-5,7-8,10-14,18,30-31H,2-3H2,(H,34,35)(H,22,23,33)(H3,21,26,27,32)/t7?,8?,10?,11?,12?,13?,14?,18-/m1/s1.
What are the key properties of 2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one?
2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one has a molecular weight of 595.42 g/mol, XLogP of -2.91, 2 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(14R)-5,11,16-trihydroxy-11-oxo-6-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,7,10,12,15-pentaoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one is sourced from PubChem (CID 137149240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).