7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine

C32H31ClN4O4 — CID 86586075

IUPAC7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2ccn([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1
InChIInChI=1S/C32H31ClN4O4/c33-29-25-16-17-37(30(25)36-32(34)35-29)31-28(40-20-24-14-8-3-9-15-24)27(39-19-23-12-6-2-7-13-23)26(41-31)21-38-18-22-10-4-1-5-11-22/h1-17,26-28,31H,18-21H2,(H2,34,35,36)/t26-,27-,28+,31-/m1/s1
InChIKeyIKCLUKFCFCKGBO-FATKCUQPSA-N
MW571.08 g/mol
LogP5.95
Rot. Bonds11

About 7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine

7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 86586075) has the molecular formula C32H31ClN4O4 and a molecular weight of 571.08 g/mol. Its IUPAC name is 7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID86586075
Molecular FormulaC32H31ClN4O4
Molecular Weight571.08 g/mol
Exact Mass570.20
IUPAC Name7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2ccn([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1
InChIInChI=1S/C32H31ClN4O4/c33-29-25-16-17-37(30(25)36-32(34)35-29)31-28(40-20-24-14-8-3-9-15-24)27(39-19-23-12-6-2-7-13-23)26(41-31)21-38-18-22-10-4-1-5-11-22/h1-17,26-28,31H,18-21H2,(H2,34,35,36)/t26-,27-,28+,31-/m1/s1
InChIKeyIKCLUKFCFCKGBO-FATKCUQPSA-N
XLogP5.95
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 54146623
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde
CID 87396646
9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine
CID 154710604
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]imidazole
CID 11261834
4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175943263
7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dichloroquinazoline
CID 155224407
(2S,3R,4R,5R)-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-amine
CID 171557955

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine (CID 86586075) is 7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine is Nc1nc(Cl)c2ccn([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1.
What is the InChIKey of 7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is IKCLUKFCFCKGBO-FATKCUQPSA-N. The full InChI is InChI=1S/C32H31ClN4O4/c33-29-25-16-17-37(30(25)36-32(34)35-29)31-28(40-20-24-14-8-3-9-15-24)27(39-19-23-12-6-2-7-13-23)26(41-31)21-38-18-22-10-4-1-5-11-22/h1-17,26-28,31H,18-21H2,(H2,34,35,36)/t26-,27-,28+,31-/m1/s1.
What are the key properties of 7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 571.08 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 86586075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).