1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide

C24H29N9O9P2S2 — CID 154990484

About 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide

1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide (PubChem CID 154990484) has the molecular formula C24H29N9O9P2S2 and a molecular weight of 713.63 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide
• PubChem CID: 154990484
• Molecular Formula: C24H29N9O9P2S2
• Molecular Weight: 713.63 g/mol
• Exact Mass: 713.10
• IUPAC Name: 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide
• SMILES: C=C1C[C@H](n2nnc3c(C(N)=O)cccc32)O[C@@H]1COP(O)(=S)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(S)OC
• InChI: InChI=1S/C24H29N9O9P2S2/c1-12-6-19(33-14-5-3-4-13(23(26)34)20(14)30-31-33)40-16(12)8-39-44(36,46)42-15-7-18(41-17(15)9-38-43(35,45)37-2)32-11-29-21-22(25)27-10-28-24(21)32/h3-5,10-11,15-19H,1,6-9H2,2H3,(H2,26,34)(H,35,45)(H,36,46)(H2,25,27,28)/t15-,16+,17+,18+,19+,43?,44?/m0/s1
• InChIKey: ONVCCEDAAFWZEN-MIYYOYDKSA-N
• XLogP: 2.40
• TPSA: 236.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.63
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide?

The IUPAC name of 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide (CID 154990484) is 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide.

What is the SMILES notation for 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide?

The canonical SMILES for 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide is C=C1C[C@H](n2nnc3c(C(N)=O)cccc32)O[C@@H]1COP(O)(=S)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(S)OC.

What is the InChIKey of 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide?

The InChIKey is ONVCCEDAAFWZEN-MIYYOYDKSA-N. The full InChI is InChI=1S/C24H29N9O9P2S2/c1-12-6-19(33-14-5-3-4-13(23(26)34)20(14)30-31-33)40-16(12)8-39-44(36,46)42-15-7-18(41-17(15)9-38-43(35,45)37-2)32-11-29-21-22(25)27-10-28-24(21)32/h3-5,10-11,15-19H,1,6-9H2,2H3,(H2,26,34)(H,35,45)(H,36,46)(H2,25,27,28)/t15-,16+,17+,18+,19+,43?,44?/m0/s1.

What are the key properties of 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide?

1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide has a molecular weight of 713.63 g/mol, XLogP of 2.40, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[methoxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methylideneoxolan-2-yl]benzotriazole-4-carboxamide is sourced from PubChem (CID 154990484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).