1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C18H26N6O8 — CID 139122475

IUPAC1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2OC[C@H](O)[C@H]2N)c(=O)[nH]c1=O.Cc1cn([C@@H]2OC[C@H](O)[C@H]2N)c(=O)[nH]c1=O
InChIInChI=1S/2C9H13N3O4/c2*1-4-2-12(9(15)11-7(4)14)8-6(10)5(13)3-16-8/h2*2,5-6,8,13H,3,10H2,1H3,(H,11,14,15)/t2*5-,6+,8+/m00/s1
InChIKeyCCSJPSHRZBTCFK-XJSQPNRTSA-N
MW454.44 g/mol
LogP-3.88
Rot. Bonds2

About 1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 139122475) has the molecular formula C18H26N6O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID139122475
Molecular FormulaC18H26N6O8
Molecular Weight454.44 g/mol
Exact Mass454.18
IUPAC Name1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2OC[C@H](O)[C@H]2N)c(=O)[nH]c1=O.Cc1cn([C@@H]2OC[C@H](O)[C@H]2N)c(=O)[nH]c1=O
InChIInChI=1S/2C9H13N3O4/c2*1-4-2-12(9(15)11-7(4)14)8-6(10)5(13)3-16-8/h2*2,5-6,8,13H,3,10H2,1H3,(H,11,14,15)/t2*5-,6+,8+/m00/s1
InChIKeyCCSJPSHRZBTCFK-XJSQPNRTSA-N
XLogP-3.88
TPSA220.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.44
LogP ≤ 5-3.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 139122475) is 1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2OC[C@H](O)[C@H]2N)c(=O)[nH]c1=O.Cc1cn([C@@H]2OC[C@H](O)[C@H]2N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is CCSJPSHRZBTCFK-XJSQPNRTSA-N. The full InChI is InChI=1S/2C9H13N3O4/c2*1-4-2-12(9(15)11-7(4)14)8-6(10)5(13)3-16-8/h2*2,5-6,8,13H,3,10H2,1H3,(H,11,14,15)/t2*5-,6+,8+/m00/s1.
What are the key properties of 1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 454.44 g/mol, XLogP of -3.88, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 139122475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).