[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C14H23N4O9P — CID 101379933

IUPAC[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C14H23N4O9P/c1-6(2)9(16)13(20)26-11-10(27-28(22,23)24)7(5-19)25-12(11)18-4-3-8(15)17-14(18)21/h3-4,6-7,9-12,19H,5,16H2,1-2H3,(H2,15,17,21)(H2,22,23,24)/t7-,9+,10-,11-,12-/m1/s1
InChIKeyVVPFGSHQHXVZKB-AWHZUTQYSA-N
MW422.33 g/mol
LogP-1.91
Rot. Bonds7

About [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 101379933) has the molecular formula C14H23N4O9P and a molecular weight of 422.33 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID101379933
Molecular FormulaC14H23N4O9P
Molecular Weight422.33 g/mol
Exact Mass422.12
IUPAC Name[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C14H23N4O9P/c1-6(2)9(16)13(20)26-11-10(27-28(22,23)24)7(5-19)25-12(11)18-4-3-8(15)17-14(18)21/h3-4,6-7,9-12,19H,5,16H2,1-2H3,(H2,15,17,21)(H2,22,23,24)/t7-,9+,10-,11-,12-/m1/s1
InChIKeyVVPFGSHQHXVZKB-AWHZUTQYSA-N
XLogP-1.91
TPSA209.45 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481031
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 91370311
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 162861933
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985368
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 70858565
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 101075208
4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 58763546
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate
CID 59223189
[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 10113181
[(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-aminoacetate
CID 66718959
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408942

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 101379933) is [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is VVPFGSHQHXVZKB-AWHZUTQYSA-N. The full InChI is InChI=1S/C14H23N4O9P/c1-6(2)9(16)13(20)26-11-10(27-28(22,23)24)7(5-19)25-12(11)18-4-3-8(15)17-14(18)21/h3-4,6-7,9-12,19H,5,16H2,1-2H3,(H2,15,17,21)(H2,22,23,24)/t7-,9+,10-,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 422.33 g/mol, XLogP of -1.91, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 101379933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).