[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16N3O13P3 — CID 121487803

IUPAC[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1[C@H](n2ccc(N)nc2=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C10H16N3O13P3/c1-5-8(14)6(24-9(5)13-3-2-7(11)12-10(13)15)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-3,6,8-9,14H,1,4H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,8+,9-/m1/s1
InChIKeyGVTWLYGPVRBTDG-BWVDBABLSA-N
MW479.17 g/mol
LogP-1.02
Rot. Bonds8

About [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121487803) has the molecular formula C10H16N3O13P3 and a molecular weight of 479.17 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID121487803
Molecular FormulaC10H16N3O13P3
Molecular Weight479.17 g/mol
Exact Mass478.99
IUPAC Name[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1[C@H](n2ccc(N)nc2=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C10H16N3O13P3/c1-5-8(14)6(24-9(5)13-3-2-7(11)12-10(13)15)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-3,6,8-9,14H,1,4H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,8+,9-/m1/s1
InChIKeyGVTWLYGPVRBTDG-BWVDBABLSA-N
XLogP-1.02
TPSA250.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500479.17
LogP ≤ 5-1.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87924119
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate
CID 51358601
[[(2R,3R,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71317051
tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate
CID 71773956
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate
CID 67948808
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90708490
[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129117968
[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 503022
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-dibutylbutan-1-amine
CID 86757612
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 51051543

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121487803) is [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1[C@H](n2ccc(N)nc2=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is GVTWLYGPVRBTDG-BWVDBABLSA-N. The full InChI is InChI=1S/C10H16N3O13P3/c1-5-8(14)6(24-9(5)13-3-2-7(11)12-10(13)15)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-3,6,8-9,14H,1,4H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,8+,9-/m1/s1.
What are the key properties of [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 479.17 g/mol, XLogP of -1.02, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121487803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).