[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C11H15N4O14P3 — CID 138721496

IUPAC[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC[C@]1(O)[C@](C#N)(n2ccc(N)nc2=O)O[C@@H]2C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@]21O
InChIInChI=1S/C11H15N4O14P3/c1-9(17)10(4-12,15-3-2-5(13)14-8(15)16)26-6-7(11(6,9)18)27-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,6-7,17-18H,1H3,(H,22,23)(H,24,25)(H2,13,14,16)(H2,19,20,21)/t6-,7?,9+,10-,11-/m1/s1
InChIKeyBHRQKAXWMRHDPV-QVANZXJISA-N
MW520.18 g/mol
LogP-2.39
Rot. Bonds7

About [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 138721496) has the molecular formula C11H15N4O14P3 and a molecular weight of 520.18 g/mol. Its IUPAC name is [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID138721496
Molecular FormulaC11H15N4O14P3
Molecular Weight520.18 g/mol
Exact Mass519.98
IUPAC Name[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC[C@]1(O)[C@](C#N)(n2ccc(N)nc2=O)O[C@@H]2C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@]21O
InChIInChI=1S/C11H15N4O14P3/c1-9(17)10(4-12,15-3-2-5(13)14-8(15)16)26-6-7(11(6,9)18)27-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,6-7,17-18H,1H3,(H,22,23)(H,24,25)(H2,13,14,16)(H2,19,20,21)/t6-,7?,9+,10-,11-/m1/s1
InChIKeyBHRQKAXWMRHDPV-QVANZXJISA-N
XLogP-2.39
TPSA294.21 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.18
LogP ≤ 5-2.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123790184
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170160648
[(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139513621
[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 126723858
[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126723787
(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid
CID 172720492
[(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 147405644
[(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 163622761
[[3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-6-(2-methylpropyl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123187633
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140528529
[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118019469
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]oxymethylphosphonic acid
CID 59795978

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 138721496) is [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is C[C@]1(O)[C@](C#N)(n2ccc(N)nc2=O)O[C@@H]2C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@]21O.
What is the InChIKey of [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is BHRQKAXWMRHDPV-QVANZXJISA-N. The full InChI is InChI=1S/C11H15N4O14P3/c1-9(17)10(4-12,15-3-2-5(13)14-8(15)16)26-6-7(11(6,9)18)27-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,6-7,17-18H,1H3,(H,22,23)(H,24,25)(H2,13,14,16)(H2,19,20,21)/t6-,7?,9+,10-,11-/m1/s1.
What are the key properties of [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 520.18 g/mol, XLogP of -2.39, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 138721496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).