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

C22H27N10O11P2S+ — CID 138738305

About 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

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 (PubChem CID 138738305) has the molecular formula C22H27N10O11P2S+ and a molecular weight of 701.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138738305
• Molecular Formula: C22H27N10O11P2S+
• Molecular Weight: 701.53 g/mol
• Exact Mass: 701.11
• IUPAC Name: 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
• SMILES: C[C@H]1[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@]2(CO)CO[P+](=O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@@H]12
• InChI: InChI=1S/C22H26N10O11P2S/c1-8-14-22(3-33,41-19(8)32-7-28-11-17(32)29-21(24)30-18(11)35)4-38-44(36)42-13-9(2-39-45(37,46)43-14)40-20(12(13)34)31-6-27-10-15(23)25-5-26-16(10)31/h5-9,12-14,19-20,33-34H,2-4H2,1H3,(H5-,23,24,25,26,29,30,35,37,46)/p+1/t8-,9-,12-,13-,14+,19-,20-,22-,45?/m1/s1
• InChIKey: XZHCTZIZGRBBIS-YJCKKNPXSA-O
• XLogP: -1.03
• TPSA: 292.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.53
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H]1[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@]2(CO)CO[P+](=O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@@H]12.

What is the InChIKey of 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?

The InChIKey is XZHCTZIZGRBBIS-YJCKKNPXSA-O. The full InChI is InChI=1S/C22H26N10O11P2S/c1-8-14-22(3-33,41-19(8)32-7-28-11-17(32)29-21(24)30-18(11)35)4-38-44(36)42-13-9(2-39-45(37,46)43-14)40-20(12(13)34)31-6-27-10-15(23)25-5-26-16(10)31/h5-9,12-14,19-20,33-34H,2-4H2,1H3,(H5-,23,24,25,26,29,30,35,37,46)/p+1/t8-,9-,12-,13-,14+,19-,20-,22-,45?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 701.53 g/mol, XLogP of -1.03, 3 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138738305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).