[(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate

C10H14N3O8P-2 — CID 15956515

IUPAC[(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILESCc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](N)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)15)9-7(14)6(11)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3,11H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t5-,6-,7-,9-/m1/s1
InChIKeyBOECYGFZFFYWPU-JXOAFFINSA-L
MW335.21 g/mol
LogP-3.72
Rot. Bonds4

About [(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate

[(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate (PubChem CID 15956515) has the molecular formula C10H14N3O8P-2 and a molecular weight of 335.21 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
PubChem CID15956515
Molecular FormulaC10H14N3O8P-2
Molecular Weight335.21 g/mol
Exact Mass335.05
IUPAC Name[(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILESCc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](N)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)15)9-7(14)6(11)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3,11H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t5-,6-,7-,9-/m1/s1
InChIKeyBOECYGFZFFYWPU-JXOAFFINSA-L
XLogP-3.72
TPSA182.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 5-3.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 132777756
[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 15956514
[[(2R,3S,4R,5R)-4-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90445176
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 138455088
[(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 510136
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The IUPAC name of [(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate (CID 15956515) is [(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate.
What is the SMILES notation for [(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The canonical SMILES for [(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate is Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](N)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The InChIKey is BOECYGFZFFYWPU-JXOAFFINSA-L. The full InChI is InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)15)9-7(14)6(11)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3,11H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t5-,6-,7-,9-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
[(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate has a molecular weight of 335.21 g/mol, XLogP of -3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3-amino-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 15956515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).