1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide

C23H28FN9O8P2S2 — CID 137452460

IUPAC1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide
SMILESNC(=O)c1cccc2c1nnn2[C@H]1C[C@H](F)[C@@H](COP(O)(=S)OC[C@@H]2[C@@H](COP(O)(O)=S)C[C@H]2n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C23H28FN9O8P2S2/c24-14-5-18(33-15-3-1-2-12(22(26)34)19(15)30-31-33)41-17(14)8-40-43(37,45)39-7-13-11(6-38-42(35,36)44)4-16(13)32-10-29-20-21(25)27-9-28-23(20)32/h1-3,9-11,13-14,16-18H,4-8H2,(H2,26,34)(H,37,45)(H2,25,27,28)(H2,35,36,44)/t11-,13-,14+,16-,17-,18-,43?/m1/s1
InChIKeyUBMKXAOVFAYLCZ-HAIBZZSQSA-N
MW703.61 g/mol
LogP1.23
Rot. Bonds12

About 1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide

1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide (PubChem CID 137452460) has the molecular formula C23H28FN9O8P2S2 and a molecular weight of 703.61 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide
PubChem CID137452460
Molecular FormulaC23H28FN9O8P2S2
Molecular Weight703.61 g/mol
Exact Mass703.10
IUPAC Name1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide
SMILESNC(=O)c1cccc2c1nnn2[C@H]1C[C@H](F)[C@@H](COP(O)(=S)OC[C@@H]2[C@@H](COP(O)(O)=S)C[C@H]2n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C23H28FN9O8P2S2/c24-14-5-18(33-15-3-1-2-12(22(26)34)19(15)30-31-33)41-17(14)8-40-43(37,45)39-7-13-11(6-38-42(35,36)44)4-16(13)32-10-29-20-21(25)27-9-28-23(20)32/h1-3,9-11,13-14,16-18H,4-8H2,(H2,26,34)(H,37,45)(H2,25,27,28)(H2,35,36,44)/t11-,13-,14+,16-,17-,18-,43?/m1/s1
InChIKeyUBMKXAOVFAYLCZ-HAIBZZSQSA-N
XLogP1.23
TPSA241.03 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.61
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide?
The IUPAC name of 1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide (CID 137452460) is 1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide is NC(=O)c1cccc2c1nnn2[C@H]1C[C@H](F)[C@@H](COP(O)(=S)OC[C@@H]2[C@@H](COP(O)(O)=S)C[C@H]2n2cnc3c(N)ncnc32)O1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide?
The InChIKey is UBMKXAOVFAYLCZ-HAIBZZSQSA-N. The full InChI is InChI=1S/C23H28FN9O8P2S2/c24-14-5-18(33-15-3-1-2-12(22(26)34)19(15)30-31-33)41-17(14)8-40-43(37,45)39-7-13-11(6-38-42(35,36)44)4-16(13)32-10-29-20-21(25)27-9-28-23(20)32/h1-3,9-11,13-14,16-18H,4-8H2,(H2,26,34)(H,37,45)(H2,25,27,28)(H2,35,36,44)/t11-,13-,14+,16-,17-,18-,43?/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide?
1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide has a molecular weight of 703.61 g/mol, XLogP of 1.23, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(dihydroxyphosphinothioyloxymethyl)cyclobutyl]methoxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-2-yl]benzotriazole-4-carboxamide is sourced from PubChem (CID 137452460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).