6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C14H17N3O5 — CID 132554836

IUPAC6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESO=c1nc2[nH]c(C3CC3)cc2cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H17N3O5/c18-5-9-10(19)11(20)13(22-9)17-4-7-3-8(6-1-2-6)15-12(7)16-14(17)21/h3-4,6,9-11,13,18-20H,1-2,5H2,(H,15,16,21)/t9-,10-,11+,13-/m1/s1
InChIKeyGOWSSUGLRDVRMK-HNCHTBHHSA-N
MW307.31 g/mol
LogP-0.79
Rot. Bonds3

About 6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 132554836) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID132554836
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESO=c1nc2[nH]c(C3CC3)cc2cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H17N3O5/c18-5-9-10(19)11(20)13(22-9)17-4-7-3-8(6-1-2-6)15-12(7)16-14(17)21/h3-4,6,9-11,13,18-20H,1-2,5H2,(H,15,16,21)/t9-,10-,11+,13-/m1/s1
InChIKeyGOWSSUGLRDVRMK-HNCHTBHHSA-N
XLogP-0.79
TPSA120.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 134914469
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 118005099
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 144823552
3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-pteridine-2,7-dione
CID 122543363
3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 70853210
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118004808
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-8H-pteridine-2,7-dione
CID 144823536
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 123855805
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-7-one
CID 123898807
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate
CID 162377470

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 132554836) is 6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is O=c1nc2[nH]c(C3CC3)cc2cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is GOWSSUGLRDVRMK-HNCHTBHHSA-N. The full InChI is InChI=1S/C14H17N3O5/c18-5-9-10(19)11(20)13(22-9)17-4-7-3-8(6-1-2-6)15-12(7)16-14(17)21/h3-4,6,9-11,13,18-20H,1-2,5H2,(H,15,16,21)/t9-,10-,11+,13-/m1/s1.
What are the key properties of 6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 307.31 g/mol, XLogP of -0.79, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 132554836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).