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

C22H27N3O5 — CID 118446190

IUPAC(1S,2R,3R,5S)-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCOC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27N3O5/c1-28-11-15-8-16(21(27)20(15)26)17-9-25(13-30-10-14-6-4-3-5-7-14)19-18(17)23-12-24-22(19)29-2/h3-7,9,12,15-16,20-21,26-27H,8,10-11,13H2,1-2H3/t15-,16+,20-,21+/m1/s1
InChIKeyDVXNOBJRVLLEAC-XTCWOQMQSA-N
MW413.47 g/mol
LogP2.09
Rot. Bonds8

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

(1S,2R,3R,5S)-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol (PubChem CID 118446190) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (1S,2R,3R,5S)-3-(methoxymethyl)-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-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol
PubChem CID118446190
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(1S,2R,3R,5S)-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCOC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27N3O5/c1-28-11-15-8-16(21(27)20(15)26)17-9-25(13-30-10-14-6-4-3-5-7-14)19-18(17)23-12-24-22(19)29-2/h3-7,9,12,15-16,20-21,26-27H,8,10-11,13H2,1-2H3/t15-,16+,20-,21+/m1/s1
InChIKeyDVXNOBJRVLLEAC-XTCWOQMQSA-N
XLogP2.09
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,5S)-3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol (CID 118446190) is (1S,2R,3R,5S)-3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol is COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,5S)-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The InChIKey is DVXNOBJRVLLEAC-XTCWOQMQSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-28-11-15-8-16(21(27)20(15)26)17-9-25(13-30-10-14-6-4-3-5-7-14)19-18(17)23-12-24-22(19)29-2/h3-7,9,12,15-16,20-21,26-27H,8,10-11,13H2,1-2H3/t15-,16+,20-,21+/m1/s1.
What are the key properties of (1S,2R,3R,5S)-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
(1S,2R,3R,5S)-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol has a molecular weight of 413.47 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S)-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 118446190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).