[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C19H31FN6O14P2S — CID 176612784

About [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612784) has the molecular formula C19H31FN6O14P2S and a molecular weight of 680.50 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176612784
• Molecular Formula: C19H31FN6O14P2S
• Molecular Weight: 680.50 g/mol
• Exact Mass: 680.11
• IUPAC Name: [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: CN(C)[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@](F)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)[C@H]1O
• InChI: InChI=1S/C19H31FN6O14P2S/c1-25(2)9-14(32)19(20,38-17(9)26-6-24-8-15(21)22-5-23-16(8)26)4-36-42(35,43)40-41(33,34)39-18-12(31)10(29)11(30)13(37-18)7(28)3-27/h5-7,9-14,17-18,27-32H,3-4H2,1-2H3,(H,33,34)(H,35,43)(H2,21,22,23)/t7-,9+,10?,11?,12?,13?,14-,17+,18?,19+,42?/m0/s1
• InChIKey: IJELWEJKUAGQNF-LUPWVEDSSA-N
• XLogP: -3.58
• TPSA: 297.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.50
LogP ≤ 5	-3.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612784) is [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is CN(C)[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@](F)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)[C@H]1O.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is IJELWEJKUAGQNF-LUPWVEDSSA-N. The full InChI is InChI=1S/C19H31FN6O14P2S/c1-25(2)9-14(32)19(20,38-17(9)26-6-24-8-15(21)22-5-23-16(8)26)4-36-42(35,43)40-41(33,34)39-18-12(31)10(29)11(30)13(37-18)7(28)3-27/h5-7,9-14,17-18,27-32H,3-4H2,1-2H3,(H,33,34)(H,35,43)(H2,21,22,23)/t7-,9+,10?,11?,12?,13?,14-,17+,18?,19+,42?/m0/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 680.50 g/mol, XLogP of -3.58, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(dimethylamino)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).