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

C21H25N9O9P2S2 — CID 137132436

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

2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 137132436) has the molecular formula C21H25N9O9P2S2 and a molecular weight of 673.57 g/mol. Its IUPAC name is 2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 137132436
• Molecular Formula: C21H25N9O9P2S2
• Molecular Weight: 673.57 g/mol
• Exact Mass: 673.07
• IUPAC Name: 2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](n5ccc6c(N)ncnc65)OC4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/C21H25N9O9P2S2/c22-16-10-1-2-29(17(10)25-7-24-16)14-4-11-13(37-14)6-35-41(33,43)39-12-3-9(5-34-40(32,42)38-11)36-20(12)30-8-26-15-18(30)27-21(23)28-19(15)31/h1-2,7-9,11-14,20H,3-6H2,(H,32,42)(H,33,43)(H2,22,24,25)(H3,23,27,28,31)/t9-,11-,12+,13?,14+,20+,40?,41?/m0/s1
• InChIKey: BOCTXODBSUYEQA-PBGJYTGPSA-N
• XLogP: 1.38
• TPSA: 239.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.57
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 137132436) is 2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](n5ccc6c(N)ncnc65)OC4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is BOCTXODBSUYEQA-PBGJYTGPSA-N. The full InChI is InChI=1S/C21H25N9O9P2S2/c22-16-10-1-2-29(17(10)25-7-24-16)14-4-11-13(37-14)6-35-41(33,43)39-12-3-9(5-34-40(32,42)38-11)36-20(12)30-8-26-15-18(30)27-21(23)28-19(15)31/h1-2,7-9,11-14,20H,3-6H2,(H,32,42)(H,33,43)(H2,22,24,25)(H3,23,27,28,31)/t9-,11-,12+,13?,14+,20+,40?,41?/m0/s1.

What are the key properties of 2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 673.57 g/mol, XLogP of 1.38, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 137132436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).