2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one

C20H26N10O11P2S2 — CID 140966237

About 2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one

2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one (PubChem CID 140966237) has the molecular formula C20H26N10O11P2S2 and a molecular weight of 708.57 g/mol. Its IUPAC name is 2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one
• PubChem CID: 140966237
• Molecular Formula: C20H26N10O11P2S2
• Molecular Weight: 708.57 g/mol
• Exact Mass: 708.07
• IUPAC Name: 2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC[C@H](O[C@H](CO)n4cnc5c(N)ncnc54)COP(O)(=S)O[C@H]2C3O)c(=O)[nH]1
• InChI: InChI=1S/C20H26N10O11P2S2/c21-15-11-16(24-5-23-15)29(6-25-11)10(1-31)39-8-2-36-42(34,44)38-4-9-13(32)14(41-43(35,45)37-3-8)19(40-9)30-7-26-12-17(30)27-20(22)28-18(12)33/h5-10,13-14,19,31-32H,1-4H2,(H,34,44)(H,35,45)(H2,21,23,24)(H3,22,27,28,33)/t8-,9+,10+,13?,14-,19+,42?,43?/m0/s1
• InChIKey: AGVAKVNODOTDHA-LRGGQPSYSA-N
• XLogP: -1.86
• TPSA: 295.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.57
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	7
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,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one (CID 140966237) is 2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC[C@H](O[C@H](CO)n4cnc5c(N)ncnc54)COP(O)(=S)O[C@H]2C3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one?

The InChIKey is AGVAKVNODOTDHA-LRGGQPSYSA-N. The full InChI is InChI=1S/C20H26N10O11P2S2/c21-15-11-16(24-5-23-15)29(6-25-11)10(1-31)39-8-2-36-42(34,44)38-4-9-13(32)14(41-43(35,45)37-3-8)19(40-9)30-7-26-12-17(30)27-20(22)28-18(12)33/h5-10,13-14,19,31-32H,1-4H2,(H,34,44)(H,35,45)(H2,21,23,24)(H3,22,27,28,33)/t8-,9+,10+,13?,14-,19+,42?,43?/m0/s1.

What are the key properties of 2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one?

2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one has a molecular weight of 708.57 g/mol, XLogP of -1.86, 5 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6S,12R,14R)-6-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3,9,15-trihydroxy-3,9-bis(sulfanylidene)-2,4,8,10,13-pentaoxa-3λ5,9λ5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-1H-purin-6-one is sourced from PubChem (CID 140966237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).