4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate

C14H26N3O12P — CID 175169272

IUPAC4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate
SMILESC[C@](O)(CO)[C@H](O)COP(=O)(O)O.Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H13N3O5.C5H13O7P/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;1-5(8,3-6)4(7)2-12-13(9,10)11/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,6+,7+,8-;4-,5+/m01/s1
InChIKeyQGMKBMMGJHBNTQ-OZTSPRPGSA-N
MW459.35 g/mol
LogP-4.36
Rot. Bonds7

About 4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate

4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate (PubChem CID 175169272) has the molecular formula C14H26N3O12P and a molecular weight of 459.35 g/mol. Its IUPAC name is 4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate
PubChem CID175169272
Molecular FormulaC14H26N3O12P
Molecular Weight459.35 g/mol
Exact Mass459.13
IUPAC Name4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate
SMILESC[C@](O)(CO)[C@H](O)COP(=O)(O)O.Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H13N3O5.C5H13O7P/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;1-5(8,3-6)4(7)2-12-13(9,10)11/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,6+,7+,8-;4-,5+/m01/s1
InChIKeyQGMKBMMGJHBNTQ-OZTSPRPGSA-N
XLogP-4.36
TPSA258.28 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500459.35
LogP ≤ 5-4.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate
CID 101240102
[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate
CID 135058700
[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] hydrogen phosphate
CID 162822830
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol
CID 173213235

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate?
The IUPAC name of 4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate (CID 175169272) is 4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for 4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate?
The canonical SMILES for 4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate is C[C@](O)(CO)[C@H](O)COP(=O)(O)O.Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate?
The InChIKey is QGMKBMMGJHBNTQ-OZTSPRPGSA-N. The full InChI is InChI=1S/C9H13N3O5.C5H13O7P/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;1-5(8,3-6)4(7)2-12-13(9,10)11/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,6+,7+,8-;4-,5+/m01/s1.
What are the key properties of 4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate?
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate has a molecular weight of 459.35 g/mol, XLogP of -4.36, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 175169272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).