[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate

C23H28FN9O10P2 — CID 137452441

IUPAC[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate
SMILESNC(=O)c1cccc2c1nnn2[C@H]1C[C@H](F)[C@@H](COP(=O)(O)OC[C@@H]2[C@@H](COP(=O)(O)O)C[C@H]2n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C23H28FN9O10P2/c24-14-5-18(33-15-3-1-2-12(22(26)34)19(15)30-31-33)43-17(14)8-42-45(38,39)41-7-13-11(6-40-44(35,36)37)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,38,39)(H2,25,27,28)(H2,35,36,37)/t11-,13-,14+,16-,17-,18-/m1/s1
InChIKeyHSLSDLTYTGKIQX-FTUOXBEISA-N
MW671.48 g/mol
LogP1.00
Rot. Bonds12

About [(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate

[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate (PubChem CID 137452441) has the molecular formula C23H28FN9O10P2 and a molecular weight of 671.48 g/mol. Its IUPAC name is [(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate
PubChem CID137452441
Molecular FormulaC23H28FN9O10P2
Molecular Weight671.48 g/mol
Exact Mass671.14
IUPAC Name[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate
SMILESNC(=O)c1cccc2c1nnn2[C@H]1C[C@H](F)[C@@H](COP(=O)(O)OC[C@@H]2[C@@H](COP(=O)(O)O)C[C@H]2n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C23H28FN9O10P2/c24-14-5-18(33-15-3-1-2-12(22(26)34)19(15)30-31-33)43-17(14)8-42-45(38,39)41-7-13-11(6-40-44(35,36)37)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,38,39)(H2,25,27,28)(H2,35,36,37)/t11-,13-,14+,16-,17-,18-/m1/s1
InChIKeyHSLSDLTYTGKIQX-FTUOXBEISA-N
XLogP1.00
TPSA275.17 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.48
LogP ≤ 51.00
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 [(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate (CID 137452441) is [(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate is NC(=O)c1cccc2c1nnn2[C@H]1C[C@H](F)[C@@H](COP(=O)(O)OC[C@@H]2[C@@H](COP(=O)(O)O)C[C@H]2n2cnc3c(N)ncnc32)O1.
What is the InChIKey of [(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is HSLSDLTYTGKIQX-FTUOXBEISA-N. The full InChI is InChI=1S/C23H28FN9O10P2/c24-14-5-18(33-15-3-1-2-12(22(26)34)19(15)30-31-33)43-17(14)8-42-45(38,39)41-7-13-11(6-40-44(35,36)37)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,38,39)(H2,25,27,28)(H2,35,36,37)/t11-,13-,14+,16-,17-,18-/m1/s1.
What are the key properties of [(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate?
[(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 671.48 g/mol, XLogP of 1.00, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-(6-aminopurin-9-yl)-4-(phosphonooxymethyl)cyclobutyl]methyl [(2R,3S,5R)-5-(4-carbamoylbenzotriazol-1-yl)-3-fluorooxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 137452441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).