[[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium

C20H27N12O7P2S+ — CID 137421145

About [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium

[[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 137421145) has the molecular formula C20H27N12O7P2S+ and a molecular weight of 641.53 g/mol. Its IUPAC name is [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium
• PubChem CID: 137421145
• Molecular Formula: C20H27N12O7P2S+
• Molecular Weight: 641.53 g/mol
• Exact Mass: 641.13
• IUPAC Name: [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium
• SMILES: Nc1nc2c(ncn2[C@H]2CC[C@@H](CO[P+](=O)N[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(N)(O)=S)O2)c(=O)[nH]1
• InChI: InChI=1S/C20H26N12O7P2S/c21-16-14-17(25-6-24-16)32(7-26-14)13-3-10(11(39-13)5-37-41(23,35)42)30-40(34)36-4-9-1-2-12(38-9)31-8-27-15-18(31)28-20(22)29-19(15)33/h6-13H,1-5H2,(H8-,21,22,23,24,25,28,29,30,33,34,35,42)/p+1/t9-,10-,11+,12+,13+,41?/m0/s1
• InChIKey: LGQZRYZNRDSLOW-KKDMMNIVSA-O
• XLogP: -0.09
• TPSA: 271.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.53
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium?

The IUPAC name of [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium (CID 137421145) is [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium.

What is the SMILES notation for [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium?

The canonical SMILES for [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium is Nc1nc2c(ncn2[C@H]2CC[C@@H](CO[P+](=O)N[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(N)(O)=S)O2)c(=O)[nH]1.

What is the InChIKey of [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium?

The InChIKey is LGQZRYZNRDSLOW-KKDMMNIVSA-O. The full InChI is InChI=1S/C20H26N12O7P2S/c21-16-14-17(25-6-24-16)32(7-26-14)13-3-10(11(39-13)5-37-41(23,35)42)30-40(34)36-4-9-1-2-12(38-9)31-8-27-15-18(31)28-20(22)29-19(15)33/h6-13H,1-5H2,(H8-,21,22,23,24,25,28,29,30,33,34,35,42)/p+1/t9-,10-,11+,12+,13+,41?/m0/s1.

What are the key properties of [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium?

[[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium has a molecular weight of 641.53 g/mol, XLogP of -0.09, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 137421145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).