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

C13H21N2O8P — CID 14769168

IUPAC[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OC(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O8P/c1-7(2)23-24(19,20)21-6-10-9(16)4-11(22-10)15-5-8(3)12(17)14-13(15)18/h5,7,9-11,16H,4,6H2,1-3H3,(H,19,20)(H,14,17,18)/t9-,10+,11+/m0/s1
InChIKeyMQNNGQSRHBIACH-HBNTYKKESA-N
MW364.29 g/mol
LogP0.04
Rot. Bonds6

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

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate (PubChem CID 14769168) has the molecular formula C13H21N2O8P and a molecular weight of 364.29 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate
PubChem CID14769168
Molecular FormulaC13H21N2O8P
Molecular Weight364.29 g/mol
Exact Mass364.10
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OC(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O8P/c1-7(2)23-24(19,20)21-6-10-9(16)4-11(22-10)15-5-8(3)12(17)14-13(15)18/h5,7,9-11,16H,4,6H2,1-3H3,(H,19,20)(H,14,17,18)/t9-,10+,11+/m0/s1
InChIKeyMQNNGQSRHBIACH-HBNTYKKESA-N
XLogP0.04
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
2-hydroxyethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 175517559
2-hydroxyethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 67262482
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid
CID 10407385
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] propyl hydrogen phosphate
CID 88558513

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate (CID 14769168) is [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OC(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The InChIKey is MQNNGQSRHBIACH-HBNTYKKESA-N. The full InChI is InChI=1S/C13H21N2O8P/c1-7(2)23-24(19,20)21-6-10-9(16)4-11(22-10)15-5-8(3)12(17)14-13(15)18/h5,7,9-11,16H,4,6H2,1-3H3,(H,19,20)(H,14,17,18)/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate has a molecular weight of 364.29 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 14769168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).