1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C18H23N5O10 — CID 100912530

IUPAC1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESNc1ccn([C@@H]2O[C@H](CO[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C18H23N5O10/c19-9-1-3-22(17(29)20-9)15-13(28)11(26)8(33-15)6-31-14-12(27)7(5-24)32-16(14)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H2,19,20,29)(H,21,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeySEESMTMIHPNSLP-NCOIDOBVSA-N
MW469.41 g/mol
LogP-4.37
Rot. Bonds6

About 1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 100912530) has the molecular formula C18H23N5O10 and a molecular weight of 469.41 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID100912530
Molecular FormulaC18H23N5O10
Molecular Weight469.41 g/mol
Exact Mass469.14
IUPAC Name1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESNc1ccn([C@@H]2O[C@H](CO[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C18H23N5O10/c19-9-1-3-22(17(29)20-9)15-13(28)11(26)8(33-15)6-31-14-12(27)7(5-24)32-16(14)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H2,19,20,29)(H,21,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeySEESMTMIHPNSLP-NCOIDOBVSA-N
XLogP-4.37
TPSA224.38 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500469.41
LogP ≤ 5-4.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 54390612
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
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;piperazine
CID 174523119
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 100912530) is 1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is Nc1ccn([C@@H]2O[C@H](CO[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SEESMTMIHPNSLP-NCOIDOBVSA-N. The full InChI is InChI=1S/C18H23N5O10/c19-9-1-3-22(17(29)20-9)15-13(28)11(26)8(33-15)6-31-14-12(27)7(5-24)32-16(14)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H2,19,20,29)(H,21,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 469.41 g/mol, XLogP of -4.37, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 100912530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).