2-amino-9-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C22H25N9O12P2S — CID 140896833

About 2-amino-9-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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 140896833) has the molecular formula C22H25N9O12P2S and a molecular weight of 701.51 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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: 140896833
• Molecular Formula: C22H25N9O12P2S
• Molecular Weight: 701.51 g/mol
• Exact Mass: 701.08
• IUPAC Name: 2-amino-9-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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)(O)OC4[C@@H](COP(O)(=S)O[C@H]2C3O)O[C@@H](c2cncc3c(N)ncnc23)[C@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C22H25N9O12P2S/c23-18-8-2-25-1-7(11(8)26-5-27-18)15-14(33)16-10(40-15)4-39-45(37,46)43-17-13(32)9(3-38-44(35,36)42-16)41-21(17)31-6-28-12-19(31)29-22(24)30-20(12)34/h1-2,5-6,9-10,13-17,21,32-33H,3-4H2,(H,35,36)(H,37,46)(H2,23,26,27)(H3,24,29,30,34)/t9-,10-,13?,14-,15+,16?,17+,21-,45?/m1/s1
• InChIKey: IDRYETHYNAVVLA-JFPMTXMJSA-N
• XLogP: -1.48
• TPSA: 307.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.51
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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 140896833) is 2-amino-9-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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)(O)OC4[C@@H](COP(O)(=S)O[C@H]2C3O)O[C@@H](c2cncc3c(N)ncnc23)[C@H]4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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 IDRYETHYNAVVLA-JFPMTXMJSA-N. The full InChI is InChI=1S/C22H25N9O12P2S/c23-18-8-2-25-1-7(11(8)26-5-27-18)15-14(33)16-10(40-15)4-39-45(37,46)43-17-13(32)9(3-38-44(35,36)42-16)41-21(17)31-6-28-12-19(31)29-22(24)30-20(12)34/h1-2,5-6,9-10,13-17,21,32-33H,3-4H2,(H,35,36)(H,37,46)(H2,23,26,27)(H3,24,29,30,34)/t9-,10-,13?,14-,15+,16?,17+,21-,45?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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 701.51 g/mol, XLogP of -1.48, 2 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8S,9R,15R,17R)-8-(4-aminopyrido[4,3-d]pyrimidin-8-yl)-3,9,12,18-tetrahydroxy-12-oxo-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 140896833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).