[(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid

C11H16N5O6P — CID 101145429

IUPAC[(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
SMILESCc1cn([C@H]2C[C@H](C[P+]([O-])(O)O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N5O6P/c1-6-4-16(11(18)14-10(6)17)9-2-7(5-23(19,20)21)8(22-9)3-13-15-12/h4,7-9H,2-3,5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9-/m1/s1
InChIKeyIXBSWMDOVLDKRY-IWSPIJDZSA-N
MW345.25 g/mol
LogP-0.83
Rot. Bonds5

About [(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid

[(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid (PubChem CID 101145429) has the molecular formula C11H16N5O6P and a molecular weight of 345.25 g/mol. Its IUPAC name is [(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
PubChem CID101145429
Molecular FormulaC11H16N5O6P
Molecular Weight345.25 g/mol
Exact Mass345.08
IUPAC Name[(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
SMILESCc1cn([C@H]2C[C@H](C[P+]([O-])(O)O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N5O6P/c1-6-4-16(11(18)14-10(6)17)9-2-7(5-23(19,20)21)8(22-9)3-13-15-12/h4,7-9H,2-3,5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9-/m1/s1
InChIKeyIXBSWMDOVLDKRY-IWSPIJDZSA-N
XLogP-0.83
TPSA176.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5R)-3-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 510130
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
CID 14859434
1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 21148983
1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3007133
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,5R)-5-(azidomethyl)-4-trityloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57255631
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate
CID 101494775

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid?
The IUPAC name of [(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid (CID 101145429) is [(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid.
What is the SMILES notation for [(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid?
The canonical SMILES for [(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid is Cc1cn([C@H]2C[C@H](C[P+]([O-])(O)O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid?
The InChIKey is IXBSWMDOVLDKRY-IWSPIJDZSA-N. The full InChI is InChI=1S/C11H16N5O6P/c1-6-4-16(11(18)14-10(6)17)9-2-7(5-23(19,20)21)8(22-9)3-13-15-12/h4,7-9H,2-3,5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9-/m1/s1.
What are the key properties of [(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid?
[(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid has a molecular weight of 345.25 g/mol, XLogP of -0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid is sourced from PubChem (CID 101145429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).