5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one

C21H24FN9O10P2S2 — CID 174140168

About 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one

5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one (PubChem CID 174140168) has the molecular formula C21H24FN9O10P2S2 and a molecular weight of 707.56 g/mol. Its IUPAC name is 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 174140168
• Molecular Formula: C21H24FN9O10P2S2
• Molecular Weight: 707.56 g/mol
• Exact Mass: 707.05
• IUPAC Name: 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one
• SMILES: CO[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3P(O)(=S)OC[C@H]1O[C@H]2c1snc2c(=O)[nH]c(N)nc12
• InChI: InChI=1S/C21H24FN9O10P2S2/c1-36-12-6-2-37-42(33,44)15-7(40-20(8(15)22)31-5-27-11-17(23)25-4-26-18(11)31)3-38-43(34,35)41-13(12)14(39-6)16-9-10(30-45-16)19(32)29-21(24)28-9/h4-8,12-15,20H,2-3H2,1H3,(H,33,44)(H,34,35)(H2,23,25,26)(H3,24,28,29,32)/t6-,7-,8-,12-,13-,14-,15-,20-,42?/m1/s1
• InChIKey: WBRMPPQMGINYOC-MFKTWODGSA-N
• XLogP: 0.28
• TPSA: 267.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.56
LogP ≤ 5	0.28
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 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one (CID 174140168) is 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one is CO[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3P(O)(=S)OC[C@H]1O[C@H]2c1snc2c(=O)[nH]c(N)nc12.

What is the InChIKey of 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The InChIKey is WBRMPPQMGINYOC-MFKTWODGSA-N. The full InChI is InChI=1S/C21H24FN9O10P2S2/c1-36-12-6-2-37-42(33,44)15-7(40-20(8(15)22)31-5-27-11-17(23)25-4-26-18(11)31)3-38-43(34,35)41-13(12)14(39-6)16-9-10(30-45-16)19(32)29-21(24)28-9/h4-8,12-15,20H,2-3H2,1H3,(H,33,44)(H,34,35)(H2,23,25,26)(H3,24,28,29,32)/t6-,7-,8-,12-,13-,14-,15-,20-,42?/m1/s1.

What are the key properties of 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one has a molecular weight of 707.56 g/mol, XLogP of 0.28, 3 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 174140168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).