4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

C16H23N3O5 — CID 155657461

IUPAC4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESC#CCCO[C@H]1C(OC)[C@@H](COC)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C16H23N3O5/c1-5-6-7-23-13-12(22-4)11(9-21-3)24-15(13)19-8-10(2)14(17)18-16(19)20/h1,8,11-13,15H,6-7,9H2,2-4H3,(H2,17,18,20)/t11-,12?,13+,15-/m1/s1
InChIKeyIBNSJEQHFRNFTJ-HCHQLJBOSA-N
MW337.38 g/mol
LogP0.10
Rot. Bonds7

About 4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 155657461) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
PubChem CID155657461
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESC#CCCO[C@H]1C(OC)[C@@H](COC)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C16H23N3O5/c1-5-6-7-23-13-12(22-4)11(9-21-3)24-15(13)19-8-10(2)14(17)18-16(19)20/h1,8,11-13,15H,6-7,9H2,2-4H3,(H2,17,18,20)/t11-,12?,13+,15-/m1/s1
InChIKeyIBNSJEQHFRNFTJ-HCHQLJBOSA-N
XLogP0.10
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[5-(aminomethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 156513859
4-amino-1-[5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 155454878
4-amino-1-[(2R,5R)-4-methoxy-3-(2-methoxyethoxy)-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione
CID 88940506
4-amino-1-[4-methoxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidin-2-one;1-[4-methoxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159514642
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 97311787
4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one
CID 153457446
[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate
CID 122524984
4-amino-1-[(2R,3R,4R,5R)-3-ethoxy-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 159480028
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 175232169
4-amino-1-[(2R,4S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate;[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl hydrogen phosphate;1-[(2R,4S,5R)-5-ethyl-4-methoxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158015816
4-amino-1-[(2R,3R,4R,5R)-4-methoxy-5-(methoxymethyl)-3-(trideuteriomethoxy)oxolan-2-yl]pyrimidin-2-one
CID 161190731
[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409796

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (CID 155657461) is 4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is C#CCCO[C@H]1C(OC)[C@@H](COC)O[C@H]1n1cc(C)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The InChIKey is IBNSJEQHFRNFTJ-HCHQLJBOSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-5-6-7-23-13-12(22-4)11(9-21-3)24-15(13)19-8-10(2)14(17)18-16(19)20/h1,8,11-13,15H,6-7,9H2,2-4H3,(H2,17,18,20)/t11-,12?,13+,15-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 337.38 g/mol, XLogP of 0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,5R)-3-but-3-ynoxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 155657461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).