[(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C13H18FN4O13P3 — CID 163764376

IUPAC[(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1nc2c(c(=O)[nH]1)N=CC([C@@H]1OC3CC(O)(C3OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1F)C2
InChIInChI=1S/C13H18FN4O13P3/c14-9-8(4-1-5-7(16-3-4)11(19)18-12(15)17-5)28-6-2-13(9,20)10(6)29-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,6,8-10,20H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,15,17,18,19)/t4?,6?,8-,9-,10?,13?/m0/s1
InChIKeyMAZFQUARYMRVNL-LCFMCKONSA-N
MW550.22 g/mol
LogP-0.82
Rot. Bonds7

About [(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 163764376) has the molecular formula C13H18FN4O13P3 and a molecular weight of 550.22 g/mol. Its IUPAC name is [(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID163764376
Molecular FormulaC13H18FN4O13P3
Molecular Weight550.22 g/mol
Exact Mass550.01
IUPAC Name[(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1nc2c(c(=O)[nH]1)N=CC([C@@H]1OC3CC(O)(C3OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1F)C2
InChIInChI=1S/C13H18FN4O13P3/c14-9-8(4-1-5-7(16-3-4)11(19)18-12(15)17-5)28-6-2-13(9,20)10(6)29-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,6,8-10,20H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,15,17,18,19)/t4?,6?,8-,9-,10?,13?/m0/s1
InChIKeyMAZFQUARYMRVNL-LCFMCKONSA-N
XLogP-0.82
TPSA273.41 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.22
LogP ≤ 5-0.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

2-amino-7-[(1R,3S,4S,5S)-4-fluoro-5,6-dihydroxy-1-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-4-one
CID 163905090
[5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 137155069
[[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137282444
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159107752
[[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135402007
[(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate
CID 135915264
[[(1R,10S,11R,12R,14R)-5-amino-11,14-dihydroxy-7-oxo-13-oxa-2,4,6,9-tetrazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4-dien-12-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135921687
[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136994272
[[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135867692
[[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137037258
[[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136690886
[[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137177707

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 163764376) is [(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is Nc1nc2c(c(=O)[nH]1)N=CC([C@@H]1OC3CC(O)(C3OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1F)C2.
What is the InChIKey of [(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is MAZFQUARYMRVNL-LCFMCKONSA-N. The full InChI is InChI=1S/C13H18FN4O13P3/c14-9-8(4-1-5-7(16-3-4)11(19)18-12(15)17-5)28-6-2-13(9,20)10(6)29-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,6,8-10,20H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,15,17,18,19)/t4?,6?,8-,9-,10?,13?/m0/s1.
What are the key properties of [(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 550.22 g/mol, XLogP of -0.82, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 163764376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).