(2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C18H22N4O4 — CID 71596936

IUPAC(2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1CC(c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C18H22N4O4/c1-18(25)14(24)12(8-23)26-17(18)22-7-11(10-5-3-2-4-6-10)13-15(19)20-9-21-16(13)22/h2-6,9,11-12,14,17,23-25H,7-8H2,1H3,(H2,19,20,21)/t11?,12-,14-,17-,18-/m1/s1
InChIKeyONPJHSLTDOKNJB-UVBILHLJSA-N
MW358.40 g/mol
LogP-0.16
Rot. Bonds3

About (2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 71596936) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID71596936
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1CC(c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C18H22N4O4/c1-18(25)14(24)12(8-23)26-17(18)22-7-11(10-5-3-2-4-6-10)13-15(19)20-9-21-16(13)22/h2-6,9,11-12,14,17,23-25H,7-8H2,1H3,(H2,19,20,21)/t11?,12-,14-,17-,18-/m1/s1
InChIKeyONPJHSLTDOKNJB-UVBILHLJSA-N
XLogP-0.16
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol with MolForge

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Related Compounds

Benzyladenosine
CID 92208
(R)-Pia
CID 93205
Metrifudil
CID 65710
N(6)-(2,2-Diphenylethyl)adenosine
CID 10388920
(S)-Pia
CID 5312112
N6-(2-Phenylethyl)adenosine
CID 9929340
2-Phenylpropoxyadenosine
CID 14842885
N-(3-Phenylpropyl)adenosine
CID 15160101
N-(4-Phenylbutyl)adenosine
CID 71355811
(1R,4S,5R)-2-Hydroxymethyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 10136788
5-(Hydroxymethyl)-2-(6-phenylpurin-9-yl)oxolane-3,4-diol
CID 482589
Adenosine-derived inhibitor, 6
CID 13965968

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 71596936) is (2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1CC(c2ccccc2)c2c(N)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is ONPJHSLTDOKNJB-UVBILHLJSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(25)14(24)12(8-23)26-17(18)22-7-11(10-5-3-2-4-6-10)13-15(19)20-9-21-16(13)22/h2-6,9,11-12,14,17,23-25H,7-8H2,1H3,(H2,19,20,21)/t11?,12-,14-,17-,18-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 358.40 g/mol, XLogP of -0.16, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(4-amino-5-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 71596936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).