1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione

C24H30N7O9PS — CID 10168051

About 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione (PubChem CID 10168051) has the molecular formula C24H30N7O9PS and a molecular weight of 623.59 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione
• PubChem CID: 10168051
• Molecular Formula: C24H30N7O9PS
• Molecular Weight: 623.59 g/mol
• Exact Mass: 623.16
• IUPAC Name: 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione
• SMILES: CCCC#Cc1cn([C@H]2C[C@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C24H30N7O9PS/c1-2-3-4-5-13-8-30(24(35)29-23(13)34)19-7-15(16(9-32)38-19)40-41(36,42)37-10-17-14(33)6-18(39-17)31-12-28-20-21(25)26-11-27-22(20)31/h8,11-12,14-19,32-33H,2-3,6-7,9-10H2,1H3,(H,36,42)(H2,25,26,27)(H,29,34,35)/t14-,15-,16+,17+,18+,19+,41?/m0/s1
• InChIKey: OTLMNSMFYKMXEY-SUYZXJTCSA-N
• XLogP: -0.34
• TPSA: 222.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.59
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione (CID 10168051) is 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione is CCCC#Cc1cn([C@H]2C[C@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione?

The InChIKey is OTLMNSMFYKMXEY-SUYZXJTCSA-N. The full InChI is InChI=1S/C24H30N7O9PS/c1-2-3-4-5-13-8-30(24(35)29-23(13)34)19-7-15(16(9-32)38-19)40-41(36,42)37-10-17-14(33)6-18(39-17)31-12-28-20-21(25)26-11-27-22(20)31/h8,11-12,14-19,32-33H,2-3,6-7,9-10H2,1H3,(H,36,42)(H2,25,26,27)(H,29,34,35)/t14-,15-,16+,17+,18+,19+,41?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione has a molecular weight of 623.59 g/mol, XLogP of -0.34, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 10168051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).