[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium

C18H22N4O8P+ — CID 134208594

IUPAC[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium
SMILESCC(C(=O)O)N(Oc1ccccc1)[P+](=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@H]1O
InChIInChI=1S/C18H21N4O8P/c1-11(17(24)25)22(30-12-5-3-2-4-6-12)31(27)28-10-14-13(23)9-16(29-14)21-8-7-15(19)20-18(21)26/h2-8,11,13-14,16,23H,9-10H2,1H3,(H2-,19,20,24,25,26)/p+1/t11?,13-,14+,16+/m1/s1
InChIKeyKYDAHKVGTYUTIX-RWFRDUSQSA-O
MW453.37 g/mol
LogP0.92
Rot. Bonds9

About [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium

[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium (PubChem CID 134208594) has the molecular formula C18H22N4O8P+ and a molecular weight of 453.37 g/mol. Its IUPAC name is [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium.

Molecular Properties

Compound Name[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium
PubChem CID134208594
Molecular FormulaC18H22N4O8P+
Molecular Weight453.37 g/mol
Exact Mass453.12
IUPAC Name[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium
SMILESCC(C(=O)O)N(Oc1ccccc1)[P+](=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@H]1O
InChIInChI=1S/C18H21N4O8P/c1-11(17(24)25)22(30-12-5-3-2-4-6-12)31(27)28-10-14-13(23)9-16(29-14)21-8-7-15(19)20-18(21)26/h2-8,11,13-14,16,23H,9-10H2,1H3,(H2-,19,20,24,25,26)/p+1/t11?,13-,14+,16+/m1/s1
InChIKeyKYDAHKVGTYUTIX-RWFRDUSQSA-O
XLogP0.92
TPSA166.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium
CID 134208592
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 150696636
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(methylperoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 18644771
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 59909231
[(3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58597107
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
CID 57150003
4-amino-1-[(2R,4S,5S)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 51471204
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
4-amino-1-[(2S,5S)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 59015693
4-amino-1-[(2R,4S,5R)-5-[[amino(hydroxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 67722276
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium?
The IUPAC name of [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium (CID 134208594) is [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium.
What is the SMILES notation for [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium?
The canonical SMILES for [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium is CC(C(=O)O)N(Oc1ccccc1)[P+](=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@H]1O.
What is the InChIKey of [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium?
The InChIKey is KYDAHKVGTYUTIX-RWFRDUSQSA-O. The full InChI is InChI=1S/C18H21N4O8P/c1-11(17(24)25)22(30-12-5-3-2-4-6-12)31(27)28-10-14-13(23)9-16(29-14)21-8-7-15(19)20-18(21)26/h2-8,11,13-14,16,23H,9-10H2,1H3,(H2-,19,20,24,25,26)/p+1/t11?,13-,14+,16+/m1/s1.
What are the key properties of [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium?
[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium has a molecular weight of 453.37 g/mol, XLogP of 0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[1-carboxyethyl(phenoxy)amino]-oxophosphanium is sourced from PubChem (CID 134208594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).