[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid

C23H29FN6O12P2 — CID 46875533

IUPAC[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESNC(=O)c1cccc(C2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3OC(n4cnc5c(N)ncnc54)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C23H29FN6O12P2/c24-14-16(31)12(42-23(14)30-8-29-15-20(25)27-7-28-22(15)30)5-39-43(35,36)9-44(37,38)40-6-13-17(32)18(33)19(41-13)10-2-1-3-11(4-10)21(26)34/h1-4,7-8,12-14,16-19,23,31-33H,5-6,9H2,(H2,26,34)(H,35,36)(H,37,38)(H2,25,27,28)/t12-,13+,14+,16-,17+,18+,19?,23?/m0/s1
InChIKeyDSLFDLIPZPCXSY-AJMPAZMWSA-N
MW662.46 g/mol
LogP-0.67
Rot. Bonds11

About [(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid

[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid (PubChem CID 46875533) has the molecular formula C23H29FN6O12P2 and a molecular weight of 662.46 g/mol. Its IUPAC name is [(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
PubChem CID46875533
Molecular FormulaC23H29FN6O12P2
Molecular Weight662.46 g/mol
Exact Mass662.13
IUPAC Name[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESNC(=O)c1cccc(C2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3OC(n4cnc5c(N)ncnc54)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C23H29FN6O12P2/c24-14-16(31)12(42-23(14)30-8-29-15-20(25)27-7-28-22(15)30)5-39-43(35,36)9-44(37,38)40-6-13-17(32)18(33)19(41-13)10-2-1-3-11(4-10)21(26)34/h1-4,7-8,12-14,16-19,23,31-33H,5-6,9H2,(H2,26,34)(H,35,36)(H,37,38)(H2,25,27,28)/t12-,13+,14+,16-,17+,18+,19?,23?/m0/s1
InChIKeyDSLFDLIPZPCXSY-AJMPAZMWSA-N
XLogP-0.67
TPSA284.92 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.46
LogP ≤ 5-0.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 11308335
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619
[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 91691114
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 54758245
[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid
CID 90663714
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid
CID 91383278
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
CID 57358508
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 6912619
sodium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate
CID 74764864
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-fluorobenzoate
CID 162371000
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 159685142
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 59148228

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
The IUPAC name of [(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid (CID 46875533) is [(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid.
What is the SMILES notation for [(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
The canonical SMILES for [(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid is NC(=O)c1cccc(C2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3OC(n4cnc5c(N)ncnc54)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of [(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
The InChIKey is DSLFDLIPZPCXSY-AJMPAZMWSA-N. The full InChI is InChI=1S/C23H29FN6O12P2/c24-14-16(31)12(42-23(14)30-8-29-15-20(25)27-7-28-22(15)30)5-39-43(35,36)9-44(37,38)40-6-13-17(32)18(33)19(41-13)10-2-1-3-11(4-10)21(26)34/h1-4,7-8,12-14,16-19,23,31-33H,5-6,9H2,(H2,26,34)(H,35,36)(H,37,38)(H2,25,27,28)/t12-,13+,14+,16-,17+,18+,19?,23?/m0/s1.
What are the key properties of [(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid has a molecular weight of 662.46 g/mol, XLogP of -0.67, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 46875533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).