[(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C9H13N4O8P — CID 18608218

IUPAC[(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES[N-]=[N+]=C1CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)NC1=O
InChIInChI=1S/C9H13N4O8P/c10-12-4-2-13(9(16)11-8(4)15)7-1-5(14)6(21-7)3-20-22(17,18)19/h5-7,14H,1-3H2,(H,11,15,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyMKRNFBGEHFTUQK-RRKCRQDMSA-N
MW336.20 g/mol
LogP-2.21
Rot. Bonds4

About [(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 18608218) has the molecular formula C9H13N4O8P and a molecular weight of 336.20 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID18608218
Molecular FormulaC9H13N4O8P
Molecular Weight336.20 g/mol
Exact Mass336.05
IUPAC Name[(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES[N-]=[N+]=C1CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)NC1=O
InChIInChI=1S/C9H13N4O8P/c10-12-4-2-13(9(16)11-8(4)15)7-1-5(14)6(21-7)3-20-22(17,18)19/h5-7,14H,1-3H2,(H,11,15,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyMKRNFBGEHFTUQK-RRKCRQDMSA-N
XLogP-2.21
TPSA182.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

CID 156592060
CID 156592060
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(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
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 101254816
[(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118987312
[5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 25245836
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;2-methoxyacetic acid
CID 67607703
1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 162821765

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 18608218) is [(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is [N-]=[N+]=C1CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)NC1=O.
What is the InChIKey of [(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is MKRNFBGEHFTUQK-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H13N4O8P/c10-12-4-2-13(9(16)11-8(4)15)7-1-5(14)6(21-7)3-20-22(17,18)19/h5-7,14H,1-3H2,(H,11,15,16)(H2,17,18,19)/t5-,6+,7+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 336.20 g/mol, XLogP of -2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 18608218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).