7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C21H25N9O11P2S2 — CID 174026510

About 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 174026510) has the molecular formula C21H25N9O11P2S2 and a molecular weight of 705.56 g/mol. Its IUPAC name is 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 174026510
• Molecular Formula: C21H25N9O11P2S2
• Molecular Weight: 705.56 g/mol
• Exact Mass: 705.06
• IUPAC Name: 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Nc1nc(N)c2ncn([C@]3(O)COC4COP(O)(=S)O[C@@H]5[C@H](O)[C@@H](COP(=O)(S)O[C@H]43)O[C@H]5n3ccc4c(=O)[nH]cnc43)c2n1
• InChI: InChI=1S/C21H25N9O11P2S2/c22-15-11-17(28-20(23)27-15)30(7-26-11)21(33)5-36-10-4-38-42(34,44)40-13-12(31)9(3-37-43(35,45)41-14(10)21)39-19(13)29-2-1-8-16(29)24-6-25-18(8)32/h1-2,6-7,9-10,12-14,19,31,33H,3-5H2,(H,34,44)(H,35,45)(H,24,25,32)(H4,22,23,27,28)/t9-,10?,12-,13-,14-,19-,21+,42?,43?/m1/s1
• InChIKey: CFLNYEIHPRYEKO-OSKACJSWSA-N
• XLogP: -0.90
• TPSA: 279.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.56
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 174026510) is 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is Nc1nc(N)c2ncn([C@]3(O)COC4COP(O)(=S)O[C@@H]5[C@H](O)[C@@H](COP(=O)(S)O[C@H]43)O[C@H]5n3ccc4c(=O)[nH]cnc43)c2n1.

What is the InChIKey of 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is CFLNYEIHPRYEKO-OSKACJSWSA-N. The full InChI is InChI=1S/C21H25N9O11P2S2/c22-15-11-17(28-20(23)27-15)30(7-26-11)21(33)5-36-10-4-38-42(34,44)40-13-12(31)9(3-37-43(35,45)41-14(10)21)39-19(13)29-2-1-8-16(29)24-6-25-18(8)32/h1-2,6-7,9-10,12-14,19,31,33H,3-5H2,(H,34,44)(H,35,45)(H,24,25,32)(H4,22,23,27,28)/t9-,10?,12-,13-,14-,19-,21+,42?,43?/m1/s1.

What are the key properties of 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 705.56 g/mol, XLogP of -0.90, 2 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,9S,10R,15R,17R,18R)-9-(2,6-diaminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 174026510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).