3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione

C11H14N4O6 — CID 123727350

IUPAC3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCn1nc(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C11H14N4O6/c1-15-6-4(12-11(20)13-10(6)19)5(14-15)9-8(18)7(17)3(2-16)21-9/h3,7-9,16-18H,2H2,1H3,(H2,12,13,19,20)/t3-,7-,8-,9?/m1/s1
InChIKeyNDXICQYHNDCKDX-NPHNYOHOSA-N
MW298.26 g/mol
LogP-2.90
Rot. Bonds2

About 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione

3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 123727350) has the molecular formula C11H14N4O6 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID123727350
Molecular FormulaC11H14N4O6
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCn1nc(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C11H14N4O6/c1-15-6-4(12-11(20)13-10(6)19)5(14-15)9-8(18)7(17)3(2-16)21-9/h3,7-9,16-18H,2H2,1H3,(H2,12,13,19,20)/t3-,7-,8-,9?/m1/s1
InChIKeyNDXICQYHNDCKDX-NPHNYOHOSA-N
XLogP-2.90
TPSA153.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 5-2.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639
6-tert-butyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 175993283
5-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrazin-2-one
CID 118005201
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione
CID 54398032
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135447112
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione
CID 123806664
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 90220597
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne
CID 175419624
5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 150136599
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
CID 58192972
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one
CID 123980983
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one
CID 118004756

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione (CID 123727350) is 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione is Cn1nc(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21.
What is the InChIKey of 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is NDXICQYHNDCKDX-NPHNYOHOSA-N. The full InChI is InChI=1S/C11H14N4O6/c1-15-6-4(12-11(20)13-10(6)19)5(14-15)9-8(18)7(17)3(2-16)21-9/h3,7-9,16-18H,2H2,1H3,(H2,12,13,19,20)/t3-,7-,8-,9?/m1/s1.
What are the key properties of 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 298.26 g/mol, XLogP of -2.90, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 123727350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).