2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one

C21H27F2N10O6PS — CID 155094349

About 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one

2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one (PubChem CID 155094349) has the molecular formula C21H27F2N10O6PS and a molecular weight of 616.55 g/mol. Its IUPAC name is 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one
• PubChem CID: 155094349
• Molecular Formula: C21H27F2N10O6PS
• Molecular Weight: 616.55 g/mol
• Exact Mass: 616.15
• IUPAC Name: 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one
• SMILES: COC1CC[C@@H]([C@@H](F)n2cnc3c(N)ncnc32)[C@H](OC)COP(O)(=S)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1F
• InChI: InChI=1S/C21H27F2N10O6PS/c1-36-10-4-3-9(15(23)32-7-28-13-16(24)26-6-27-17(13)32)11(37-2)5-38-40(35,41)39-20(12(10)22)33-8-29-14-18(33)30-21(25)31-19(14)34/h6-12,15,20H,3-5H2,1-2H3,(H,35,41)(H2,24,26,27)(H3,25,30,31,34)/t9-,10?,11-,12-,15+,20-,40?/m1/s1
• InChIKey: MIUGEWRTWYYTCQ-BOPPTCRNSA-N
• XLogP: 1.12
• TPSA: 216.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.55
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one (CID 155094349) is 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one is COC1CC[C@@H]([C@@H](F)n2cnc3c(N)ncnc32)[C@H](OC)COP(O)(=S)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1F.

What is the InChIKey of 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one?

The InChIKey is MIUGEWRTWYYTCQ-BOPPTCRNSA-N. The full InChI is InChI=1S/C21H27F2N10O6PS/c1-36-10-4-3-9(15(23)32-7-28-13-16(24)26-6-27-17(13)32)11(37-2)5-38-40(35,41)39-20(12(10)22)33-8-29-14-18(33)30-21(25)31-19(14)34/h6-12,15,20H,3-5H2,1-2H3,(H,35,41)(H2,24,26,27)(H3,25,30,31,34)/t9-,10?,11-,12-,15+,20-,40?/m1/s1.

What are the key properties of 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one?

2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one has a molecular weight of 616.55 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(4R,5R,9R,10S)-9-[(R)-(6-aminopurin-9-yl)-fluoromethyl]-5-fluoro-2-hydroxy-6,10-dimethoxy-2-sulfanylidene-1,3-dioxa-2λ5-phosphacycloundec-4-yl]-1H-purin-6-one is sourced from PubChem (CID 155094349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).