9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one

C20H24FN9O11P2 — CID 138751047

About 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one

9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one (PubChem CID 138751047) has the molecular formula C20H24FN9O11P2 and a molecular weight of 647.41 g/mol. Its IUPAC name is 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one
• PubChem CID: 138751047
• Molecular Formula: C20H24FN9O11P2
• Molecular Weight: 647.41 g/mol
• Exact Mass: 647.11
• IUPAC Name: 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one
• SMILES: Nc1ncnc2c1ncn2C1C[C@@H]2OP(=O)(O)OCC3OC(N4CNc5c4nc[nH]c5=O)C(OP(=O)(O)OCC2O1)C3F
• InChI: InChI=1S/C20H24FN9O11P2/c21-12-10-3-37-42(32,33)40-8-1-11(29-6-27-13-16(22)23-4-24-17(13)29)38-9(8)2-36-43(34,35)41-15(12)20(39-10)30-7-28-14-18(30)25-5-26-19(14)31/h4-6,8-12,15,20,28H,1-3,7H2,(H,32,33)(H,34,35)(H2,22,23,24)(H,25,26,31)/t8-,9?,10?,11?,12?,15?,20?/m0/s1
• InChIKey: RZHKATUBQVFOMI-NSYYLGMKSA-N
• XLogP: -0.25
• TPSA: 260.62 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	647.41
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one?

The IUPAC name of 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one (CID 138751047) is 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one.

What is the SMILES notation for 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one?

The canonical SMILES for 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one is Nc1ncnc2c1ncn2C1C[C@@H]2OP(=O)(O)OCC3OC(N4CNc5c4nc[nH]c5=O)C(OP(=O)(O)OCC2O1)C3F.

What is the InChIKey of 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one?

The InChIKey is RZHKATUBQVFOMI-NSYYLGMKSA-N. The full InChI is InChI=1S/C20H24FN9O11P2/c21-12-10-3-37-42(32,33)40-8-1-11(29-6-27-13-16(22)23-4-24-17(13)29)38-9(8)2-36-43(34,35)41-15(12)20(39-10)30-7-28-14-18(30)25-5-26-19(14)31/h4-6,8-12,15,20,28H,1-3,7H2,(H,32,33)(H,34,35)(H2,22,23,24)(H,25,26,31)/t8-,9?,10?,11?,12?,15?,20?/m0/s1.

What are the key properties of 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one?

9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one has a molecular weight of 647.41 g/mol, XLogP of -0.25, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 138751047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).