2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane

C21H27N9O8P2S2 — CID 163727153

About 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane

2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane (PubChem CID 163727153) has the molecular formula C21H27N9O8P2S2 and a molecular weight of 659.58 g/mol. Its IUPAC name is 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane
• PubChem CID: 163727153
• Molecular Formula: C21H27N9O8P2S2
• Molecular Weight: 659.58 g/mol
• Exact Mass: 659.09
• IUPAC Name: 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane
• SMILES: C.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4CC(C4)n4c(nc5cncnc54)COP(=O)(S)O[C@@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/C20H23N9O8P2S2.CH4/c21-20-26-17-15(18(30)27-20)24-8-28(17)19-13-3-11(35-19)5-33-38(31,40)36-10-1-9(2-10)29-14(6-34-39(32,41)37-13)25-12-4-22-7-23-16(12)29;/h4,7-11,13,19H,1-3,5-6H2,(H,31,40)(H,32,41)(H3,21,26,27,30);1H4/t9?,10?,11-,13+,19+,38?,39?;/m0./s1
• InChIKey: KWONJKSHSIAJNF-HWMVCOPFSA-N
• XLogP: 2.37
• TPSA: 216.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.58
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane?

The IUPAC name of 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane (CID 163727153) is 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane.

What is the SMILES notation for 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane?

The canonical SMILES for 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane is C.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4CC(C4)n4c(nc5cncnc54)COP(=O)(S)O[C@@H]2C3)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane?

The InChIKey is KWONJKSHSIAJNF-HWMVCOPFSA-N. The full InChI is InChI=1S/C20H23N9O8P2S2.CH4/c21-20-26-17-15(18(30)27-20)24-8-28(17)19-13-3-11(35-19)5-33-38(31,40)36-10-1-9(2-10)29-14(6-34-39(32,41)37-13)25-12-4-22-7-23-16(12)29;/h4,7-11,13,19H,1-3,5-6H2,(H,31,40)(H,32,41)(H3,21,26,27,30);1H4/t9?,10?,11-,13+,19+,38?,39?;/m0./s1.

What are the key properties of 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane?

2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane has a molecular weight of 659.58 g/mol, XLogP of 2.37, 1 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,22R,23R)-4-hydroxy-20-oxo-20-sulfanyl-4-sulfanylidene-3,5,19,21,24-pentaoxa-9,11,13,16-tetraza-4λ5,20λ5-diphosphapentacyclo[20.2.1.16,8.09,17.010,15]hexacosa-10,12,14,16-tetraen-23-yl]-1H-purin-6-one;methane is sourced from PubChem (CID 163727153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).