2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one

C22H26N11O11PS2 — CID 155476724

IUPAC2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one
SMILESCOC1C2COP(O)(=S)OC3C4OC(n5cnc6c(N)ncnc65)C3OCC4NS(=O)(=O)OC1C(n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C22H26N11O11PS2/c1-38-12-8-3-40-45(35,46)43-13-11-7(2-39-14(13)20(42-11)32-5-27-9-16(23)25-4-26-17(9)32)31-47(36,37)44-15(12)21(41-8)33-6-28-10-18(33)29-22(24)30-19(10)34/h4-8,11-15,20-21,31H,2-3H2,1H3,(H,35,46)(H2,23,25,26)(H3,24,29,30,34)
InChIKeyIWGXFAAMQZHTTA-UHFFFAOYSA-N
MW715.62 g/mol
LogP-2.45
Rot. Bonds3

About 2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one

2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one (PubChem CID 155476724) has the molecular formula C22H26N11O11PS2 and a molecular weight of 715.62 g/mol. Its IUPAC name is 2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one
PubChem CID155476724
Molecular FormulaC22H26N11O11PS2
Molecular Weight715.62 g/mol
Exact Mass715.10
IUPAC Name2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one
SMILESCOC1C2COP(O)(=S)OC3C4OC(n5cnc6c(N)ncnc65)C3OCC4NS(=O)(=O)OC1C(n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C22H26N11O11PS2/c1-38-12-8-3-40-45(35,46)43-13-11-7(2-39-14(13)20(42-11)32-5-27-9-16(23)25-4-26-17(9)32)31-47(36,37)44-15(12)21(41-8)33-6-28-10-18(33)29-22(24)30-19(10)34/h4-8,11-15,20-21,31H,2-3H2,1H3,(H,35,46)(H2,23,25,26)(H3,24,29,30,34)
InChIKeyIWGXFAAMQZHTTA-UHFFFAOYSA-N
XLogP-2.45
TPSA290.22 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.62
LogP ≤ 5-2.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 166002037
CID 166002037
2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 155476788
2-amino-9-[8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 155476606
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162464633
2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137102493
2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 163442321
2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one
CID 174139936
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
CID 174118364
CID 174118364
2-amino-9-[(1R,9R,10R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162334678
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
2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137239742

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one (CID 155476724) is 2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one is COC1C2COP(O)(=S)OC3C4OC(n5cnc6c(N)ncnc65)C3OCC4NS(=O)(=O)OC1C(n1cnc3c(=O)[nH]c(N)nc31)O2.
What is the InChIKey of 2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one?
The InChIKey is IWGXFAAMQZHTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N11O11PS2/c1-38-12-8-3-40-45(35,46)43-13-11-7(2-39-14(13)20(42-11)32-5-27-9-16(23)25-4-26-17(9)32)31-47(36,37)44-15(12)21(41-8)33-6-28-10-18(33)29-22(24)30-19(10)34/h4-8,11-15,20-21,31H,2-3H2,1H3,(H,35,46)(H2,23,25,26)(H3,24,29,30,34).
What are the key properties of 2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one?
2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one has a molecular weight of 715.62 g/mol, XLogP of -2.45, 3 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[9-(6-aminopurin-9-yl)-14-hydroxy-20-methoxy-3,3-dioxo-14-sulfanylidene-2,7,10,13,15,18-hexaoxa-3λ6-thia-4-aza-14λ5-phosphatetracyclo[15.2.1.05,11.08,12]icosan-19-yl]-1H-purin-6-one is sourced from PubChem (CID 155476724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).