2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one

C21H24N10O11P2S+2 — CID 147093434

IUPAC2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2OC3COP(O)(=S)OC4C5OCC4(CO[P+](=O)OC3C2O)OC5[n+]2c[nH]c3c(N)ncnc32)c(=O)[nH]1
InChIInChI=1S/C21H22N10O11P2S/c22-14-8-15(25-4-24-14)30(5-26-8)19-12-13-21(40-19,2-36-12)3-37-43(34)41-11-7(1-38-44(35,45)42-13)39-18(10(11)32)31-6-27-9-16(31)28-20(23)29-17(9)33/h4-7,10-13,18-19,32H,1-3H2,(H5-,22,23,24,25,28,29,33,35,45)/p+2
InChIKeyBJGMWMVLNDHNPR-UHFFFAOYSA-P
MW686.50 g/mol
LogP-1.84
Rot. Bonds2

About 2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one

2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one (PubChem CID 147093434) has the molecular formula C21H24N10O11P2S+2 and a molecular weight of 686.50 g/mol. Its IUPAC name is 2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one
PubChem CID147093434
Molecular FormulaC21H24N10O11P2S+2
Molecular Weight686.50 g/mol
Exact Mass686.08
IUPAC Name2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2OC3COP(O)(=S)OC4C5OCC4(CO[P+](=O)OC3C2O)OC5[n+]2c[nH]c3c(N)ncnc32)c(=O)[nH]1
InChIInChI=1S/C21H22N10O11P2S/c22-14-8-15(25-4-24-14)30(5-26-8)19-12-13-21(40-19,2-36-12)3-37-43(34)41-11-7(1-38-44(35,45)42-13)39-18(10(11)32)31-6-27-9-16(31)28-20(23)29-17(9)33/h4-7,10-13,18-19,32H,1-3H2,(H5-,22,23,24,25,28,29,33,35,45)/p+2
InChIKeyBJGMWMVLNDHNPR-UHFFFAOYSA-P
XLogP-1.84
TPSA283.20 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.50
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one
CID 158383525
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12,18-dihydroxy-6-(hydroxymethyl)-9-methyl-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 138738305
2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 139295100
2-amino-9-[(1R,6S,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one
CID 137102547
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-9,12,18-trihydroxy-3-oxido-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;2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-7H-purin-9-ium-9-yl)-3,9,18-trihydroxy-12-oxido-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 159281239
2-amino-9-[(1S,8R,9R,10S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 163761176
2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one
CID 155528309
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 158443240
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 146666286
2-amino-9-[17-(6-aminopurin-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 138107821
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(6-aminopurin-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 136969326
2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 171612227

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one (CID 147093434) is 2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3COP(O)(=S)OC4C5OCC4(CO[P+](=O)OC3C2O)OC5[n+]2c[nH]c3c(N)ncnc32)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?
The InChIKey is BJGMWMVLNDHNPR-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H22N10O11P2S/c22-14-8-15(25-4-24-14)30(5-26-8)19-12-13-21(40-19,2-36-12)3-37-43(34)41-11-7(1-38-44(35,45)42-13)39-18(10(11)32)31-6-27-9-16(31)28-20(23)29-17(9)33/h4-7,10-13,18-19,32H,1-3H2,(H5-,22,23,24,25,28,29,33,35,45)/p+2.
What are the key properties of 2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?
2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one has a molecular weight of 686.50 g/mol, XLogP of -1.84, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[20-(6-amino-7H-purin-9-ium-9-yl)-7,13-dihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14,17,19-heptaoxa-13λ5-phospha-4-phosphoniatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 147093434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).