(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol

C21H25N3O5 — CID 118446192

IUPAC(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCOc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cn(COCc3ccccc3)c12
InChIInChI=1S/C21H25N3O5/c1-28-21-18-17(22-11-23-21)16(15-7-14(9-25)19(26)20(15)27)8-24(18)12-29-10-13-5-3-2-4-6-13/h2-6,8,11,14-15,19-20,25-27H,7,9-10,12H2,1H3/t14-,15+,19-,20+/m1/s1
InChIKeyDPAFABUIHJWODQ-ITKAJJHTSA-N
MW399.45 g/mol
LogP1.43
Rot. Bonds7

About (1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol

(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol (PubChem CID 118446192) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol
PubChem CID118446192
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCOc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cn(COCc3ccccc3)c12
InChIInChI=1S/C21H25N3O5/c1-28-21-18-17(22-11-23-21)16(15-7-14(9-25)19(26)20(15)27)8-24(18)12-29-10-13-5-3-2-4-6-13/h2-6,8,11,14-15,19-20,25-27H,7,9-10,12H2,1H3/t14-,15+,19-,20+/m1/s1
InChIKeyDPAFABUIHJWODQ-ITKAJJHTSA-N
XLogP1.43
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol (CID 118446192) is (1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol is COc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cn(COCc3ccccc3)c12.
What is the InChIKey of (1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The InChIKey is DPAFABUIHJWODQ-ITKAJJHTSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-28-21-18-17(22-11-23-21)16(15-7-14(9-25)19(26)20(15)27)8-24(18)12-29-10-13-5-3-2-4-6-13/h2-6,8,11,14-15,19-20,25-27H,7,9-10,12H2,1H3/t14-,15+,19-,20+/m1/s1.
What are the key properties of (1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol has a molecular weight of 399.45 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 118446192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).