6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one

C20H24N10O12P2S2 — CID 163447246

IUPAC6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one
SMILESNc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1O)O[C@H]3n1c(=O)[nH]c2c(N)ncnc21
InChIInChI=1S/C20H24N10O12P2S2/c21-13-7-15(25-3-23-13)29(19(33)27-7)17-10(32)11-6(40-17)2-38-44(36,46)42-12-9(31)5(1-37-43(35,45)41-11)39-18(12)30-16-8(28-20(30)34)14(22)24-4-26-16/h3-6,9-12,17-18,31-32H,1-2H2,(H,27,33)(H,28,34)(H,35,45)(H,36,46)(H2,21,23,25)(H2,22,24,26)/t5-,6-,9-,10-,11-,12-,17-,18-,43?,44?/m1/s1
InChIKeyXLSNGUNFQZYZHL-WSVIDVRHSA-N
MW722.55 g/mol
LogP-2.82
Rot. Bonds2

About 6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one

6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one (PubChem CID 163447246) has the molecular formula C20H24N10O12P2S2 and a molecular weight of 722.55 g/mol. Its IUPAC name is 6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one
PubChem CID163447246
Molecular FormulaC20H24N10O12P2S2
Molecular Weight722.55 g/mol
Exact Mass722.05
IUPAC Name6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one
SMILESNc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1O)O[C@H]3n1c(=O)[nH]c2c(N)ncnc21
InChIInChI=1S/C20H24N10O12P2S2/c21-13-7-15(25-3-23-13)29(19(33)27-7)17-10(32)11-6(40-17)2-38-44(36,46)42-12-9(31)5(1-37-43(35,45)41-11)39-18(12)30-16-8(28-20(30)34)14(22)24-4-26-16/h3-6,9-12,17-18,31-32H,1-2H2,(H,27,33)(H,28,34)(H,35,45)(H,36,46)(H2,21,23,25)(H2,22,24,26)/t5-,6-,9-,10-,11-,12-,17-,18-,43?,44?/m1/s1
InChIKeyXLSNGUNFQZYZHL-WSVIDVRHSA-N
XLogP-2.82
TPSA315.48 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.55
LogP ≤ 5-2.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one with MolForge

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Related Compounds

9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purin-8-one
CID 14212369
6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-7H-purin-8-one
CID 162769683
6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-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]-7H-purin-8-one
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CID 162769691
6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one
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sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione
CID 90678058
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CID 121486849
1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
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7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one (CID 163447246) is 6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one is Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1O)O[C@H]3n1c(=O)[nH]c2c(N)ncnc21.
What is the InChIKey of 6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one?
The InChIKey is XLSNGUNFQZYZHL-WSVIDVRHSA-N. The full InChI is InChI=1S/C20H24N10O12P2S2/c21-13-7-15(25-3-23-13)29(19(33)27-7)17-10(32)11-6(40-17)2-38-44(36,46)42-12-9(31)5(1-37-43(35,45)41-11)39-18(12)30-16-8(28-20(30)34)14(22)24-4-26-16/h3-6,9-12,17-18,31-32H,1-2H2,(H,27,33)(H,28,34)(H,35,45)(H,36,46)(H2,21,23,25)(H2,22,24,26)/t5-,6-,9-,10-,11-,12-,17-,18-,43?,44?/m1/s1.
What are the key properties of 6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one?
6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one has a molecular weight of 722.55 g/mol, XLogP of -2.82, 2 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one is sourced from PubChem (CID 163447246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).