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

C10H15N3O10P2 — CID 87924119

IUPAC[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC=C1C(O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H15N3O10P2/c1-5-8(14)6(4-21-25(19,20)23-24(16,17)18)22-9(5)13-3-2-7(11)12-10(13)15/h2-3,6,8-9,14H,1,4H2,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,8?,9-/m1/s1
InChIKeyVZVCBQNYRNQQAR-CQTSCFDVSA-N
MW399.19 g/mol
LogP-1.13
Rot. Bonds6

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

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 87924119) has the molecular formula C10H15N3O10P2 and a molecular weight of 399.19 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID87924119
Molecular FormulaC10H15N3O10P2
Molecular Weight399.19 g/mol
Exact Mass399.02
IUPAC Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC=C1C(O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H15N3O10P2/c1-5-8(14)6(4-21-25(19,20)23-24(16,17)18)22-9(5)13-3-2-7(11)12-10(13)15/h2-3,6,8-9,14H,1,4H2,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,8?,9-/m1/s1
InChIKeyVZVCBQNYRNQQAR-CQTSCFDVSA-N
XLogP-1.13
TPSA203.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487803
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
[[(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
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate
CID 67948808
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate
CID 15009337
[[(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
[(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 173112645
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
CID 51051540
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
[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129117968
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90708490

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 87924119) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate is C=C1C(O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is VZVCBQNYRNQQAR-CQTSCFDVSA-N. The full InChI is InChI=1S/C10H15N3O10P2/c1-5-8(14)6(4-21-25(19,20)23-24(16,17)18)22-9(5)13-3-2-7(11)12-10(13)15/h2-3,6,8-9,14H,1,4H2,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,8?,9-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 399.19 g/mol, XLogP of -1.13, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 87924119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).