1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione

C13H17N3O5 — CID 174150751

IUPAC1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CCNC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1O
InChIInChI=1S/C13H17N3O5/c1-3-5-14-7-8-10(18)11(20-2)12(21-8)16-6-4-9(17)15-13(16)19/h1,4,6,8,10-12,14,18H,5,7H2,2H3,(H,15,17,19)/t8-,10-,11-,12-/m1/s1
InChIKeyMOZZAAUCMXSRQF-HJQYOEGKSA-N
MW295.30 g/mol
LogP-1.97
Rot. Bonds5

About 1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 174150751) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID174150751
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CCNC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1O
InChIInChI=1S/C13H17N3O5/c1-3-5-14-7-8-10(18)11(20-2)12(21-8)16-6-4-9(17)15-13(16)19/h1,4,6,8,10-12,14,18H,5,7H2,2H3,(H,15,17,19)/t8-,10-,11-,12-/m1/s1
InChIKeyMOZZAAUCMXSRQF-HJQYOEGKSA-N
XLogP-1.97
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-[(2R,4S)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 177291545
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906
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
[(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-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2R,3S,5R)-5-ethyl-3-methoxy-4-prop-2-ynoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174082533

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 174150751) is 1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione is C#CCNC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is MOZZAAUCMXSRQF-HJQYOEGKSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-5-14-7-8-10(18)11(20-2)12(21-8)16-6-4-9(17)15-13(16)19/h1,4,6,8,10-12,14,18H,5,7H2,2H3,(H,15,17,19)/t8-,10-,11-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 295.30 g/mol, XLogP of -1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 174150751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).