[(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate

C13H22N3O9P — CID 177440151

IUPAC[(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate
SMILESCO[C@@H]1[C@H](O)[C@@H]([C@H](CCCN)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H22N3O9P/c1-23-11-9(18)10(7(3-2-5-14)25-26(20,21)22)24-12(11)16-6-4-8(17)15-13(16)19/h4,6-7,9-12,18H,2-3,5,14H2,1H3,(H,15,17,19)(H2,20,21,22)/t7-,9+,10+,11+,12+/m0/s1
InChIKeyREWKFCXFHBIBJO-FRNCOOQWSA-N
MW395.31 g/mol
LogP-1.97
Rot. Bonds8

About [(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate

[(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate (PubChem CID 177440151) has the molecular formula C13H22N3O9P and a molecular weight of 395.31 g/mol. Its IUPAC name is [(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate
PubChem CID177440151
Molecular FormulaC13H22N3O9P
Molecular Weight395.31 g/mol
Exact Mass395.11
IUPAC Name[(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate
SMILESCO[C@@H]1[C@H](O)[C@@H]([C@H](CCCN)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H22N3O9P/c1-23-11-9(18)10(7(3-2-5-14)25-26(20,21)22)24-12(11)16-6-4-8(17)15-13(16)19/h4,6-7,9-12,18H,2-3,5,14H2,1H3,(H,15,17,19)(H2,20,21,22)/t7-,9+,10+,11+,12+/m0/s1
InChIKeyREWKFCXFHBIBJO-FRNCOOQWSA-N
XLogP-1.97
TPSA186.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,4S,5R)-5-[(1S)-4-amino-1-hydroxybutyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174105325
[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
CID 122600466
1-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 139337736
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 126576968
1-[(2R,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70956068
1-[(2S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 69009867
1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953345
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
[bromo-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] dihydrogen phosphate
CID 141357421

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate (CID 177440151) is [(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate is CO[C@@H]1[C@H](O)[C@@H]([C@H](CCCN)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate?
The InChIKey is REWKFCXFHBIBJO-FRNCOOQWSA-N. The full InChI is InChI=1S/C13H22N3O9P/c1-23-11-9(18)10(7(3-2-5-14)25-26(20,21)22)24-12(11)16-6-4-8(17)15-13(16)19/h4,6-7,9-12,18H,2-3,5,14H2,1H3,(H,15,17,19)(H2,20,21,22)/t7-,9+,10+,11+,12+/m0/s1.
What are the key properties of [(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate?
[(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate has a molecular weight of 395.31 g/mol, XLogP of -1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 177440151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).