4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one

C13H21N3O7 — CID 54203018

IUPAC4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCOC(C)O[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C13H21N3O7/c1-6-4-16(12(19)15-10(6)14)11-13(20,23-7(2)21-3)9(18)8(5-17)22-11/h4,7-9,11,17-18,20H,5H2,1-3H3,(H2,14,15,19)/t7?,8-,9-,11-,13+/m1/s1
InChIKeyPQOMWLPOWLGJHZ-HKXVXOACSA-N
MW331.33 g/mol
LogP-1.92
Rot. Bonds5

About 4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 54203018) has the molecular formula C13H21N3O7 and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
PubChem CID54203018
Molecular FormulaC13H21N3O7
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCOC(C)O[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C13H21N3O7/c1-6-4-16(12(19)15-10(6)14)11-13(20,23-7(2)21-3)9(18)8(5-17)22-11/h4,7-9,11,17-18,20H,5H2,1-3H3,(H2,14,15,19)/t7?,8-,9-,11-,13+/m1/s1
InChIKeyPQOMWLPOWLGJHZ-HKXVXOACSA-N
XLogP-1.92
TPSA149.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one (CID 54203018) is 4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one is COC(C)O[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one?
The InChIKey is PQOMWLPOWLGJHZ-HKXVXOACSA-N. The full InChI is InChI=1S/C13H21N3O7/c1-6-4-16(12(19)15-10(6)14)11-13(20,23-7(2)21-3)9(18)8(5-17)22-11/h4,7-9,11,17-18,20H,5H2,1-3H3,(H2,14,15,19)/t7?,8-,9-,11-,13+/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 331.33 g/mol, XLogP of -1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 54203018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).