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

C30H35N3O6 — CID 118446198

IUPAC(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol
SMILESCOC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](O)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C30H35N3O6/c1-35-17-22-13-24(28(34)29(22)39-16-21-9-11-23(36-2)12-10-21)25-14-33(19-38-15-20-7-5-4-6-8-20)27-26(25)31-18-32-30(27)37-3/h4-12,14,18,22,24,28-29,34H,13,15-17,19H2,1-3H3/t22-,24+,28+,29-/m1/s1
InChIKeyFHQFLPUGHRDNHG-NSGOTCRMSA-N
MW533.63 g/mol
LogP4.32
Rot. Bonds12

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

(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol (PubChem CID 118446198) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is (1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol
PubChem CID118446198
Molecular FormulaC30H35N3O6
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC Name(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol
SMILESCOC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](O)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C30H35N3O6/c1-35-17-22-13-24(28(34)29(22)39-16-21-9-11-23(36-2)12-10-21)25-14-33(19-38-15-20-7-5-4-6-8-20)27-26(25)31-18-32-30(27)37-3/h4-12,14,18,22,24,28-29,34H,13,15-17,19H2,1-3H3/t22-,24+,28+,29-/m1/s1
InChIKeyFHQFLPUGHRDNHG-NSGOTCRMSA-N
XLogP4.32
TPSA97.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol?
The IUPAC name of (1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol (CID 118446198) is (1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol?
The canonical SMILES for (1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol is COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](O)[C@@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol?
The InChIKey is FHQFLPUGHRDNHG-NSGOTCRMSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-35-17-22-13-24(28(34)29(22)39-16-21-9-11-23(36-2)12-10-21)25-14-33(19-38-15-20-7-5-4-6-8-20)27-26(25)31-18-32-30(27)37-3/h4-12,14,18,22,24,28-29,34H,13,15-17,19H2,1-3H3/t22-,24+,28+,29-/m1/s1.
What are the key properties of (1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol?
(1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol has a molecular weight of 533.63 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol is sourced from PubChem (CID 118446198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).