2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one

C24H29FN10O11P2 — CID 174140109

About 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one

2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one (PubChem CID 174140109) has the molecular formula C24H29FN10O11P2 and a molecular weight of 714.50 g/mol. Its IUPAC name is 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one
• PubChem CID: 174140109
• Molecular Formula: C24H29FN10O11P2
• Molecular Weight: 714.50 g/mol
• Exact Mass: 714.15
• IUPAC Name: 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one
• SMILES: CO[C@H]1[C@H]2OP(=O)(O)OCC34CC[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@@H](F)[C@@H]4OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C24H29FN10O11P2/c1-41-15-10-4-42-47(37,38)46-17-11(25)14(34-7-30-12-18(26)28-6-29-19(12)34)9-2-3-24(9,17)5-43-48(39,40)45-16(15)22(44-10)35-8-31-13-20(35)32-23(27)33-21(13)36/h6-11,14-17,22H,2-5H2,1H3,(H,37,38)(H,39,40)(H2,26,28,29)(H3,27,32,33,36)/t9-,10-,11-,14-,15-,16-,17+,22-,24?/m1/s1
• InChIKey: PNCPVZVRIUNFGJ-RJMWUSGLSA-N
• XLogP: 0.34
• TPSA: 289.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.50
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one (CID 174140109) is 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one is CO[C@H]1[C@H]2OP(=O)(O)OCC34CC[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@@H](F)[C@@H]4OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one?

The InChIKey is PNCPVZVRIUNFGJ-RJMWUSGLSA-N. The full InChI is InChI=1S/C24H29FN10O11P2/c1-41-15-10-4-42-47(37,38)46-17-11(25)14(34-7-30-12-18(26)28-6-29-19(12)34)9-2-3-24(9,17)5-43-48(39,40)45-16(15)22(44-10)35-8-31-13-20(35)32-23(27)33-21(13)36/h6-11,14-17,22H,2-5H2,1H3,(H,37,38)(H,39,40)(H2,26,28,29)(H3,27,32,33,36)/t9-,10-,11-,14-,15-,16-,17+,22-,24?/m1/s1.

What are the key properties of 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one?

2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one has a molecular weight of 714.50 g/mol, XLogP of 0.34, 3 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one is sourced from PubChem (CID 174140109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).