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

C30H35N3O5 — CID 158014831

IUPAC(1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol
SMILESCC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OCc2ccc(OC)cc2)[C@@H]1O
InChIInChI=1S/C30H35N3O5/c1-4-22-14-24(29(28(22)34)38-17-21-10-12-23(35-2)13-11-21)25-15-33(19-37-16-20-8-6-5-7-9-20)27-26(25)31-18-32-30(27)36-3/h5-13,15,18,22,24,28-29,34H,4,14,16-17,19H2,1-3H3/t22-,24-,28+,29-/m0/s1
InChIKeyNJKNFKGIQOYKEQ-QKCJZWKHSA-N
MW517.63 g/mol
LogP5.08
Rot. Bonds11

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

(1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol (PubChem CID 158014831) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is (1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol
PubChem CID158014831
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Name(1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol
SMILESCC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OCc2ccc(OC)cc2)[C@@H]1O
InChIInChI=1S/C30H35N3O5/c1-4-22-14-24(29(28(22)34)38-17-21-10-12-23(35-2)13-11-21)25-15-33(19-37-16-20-8-6-5-7-9-20)27-26(25)31-18-32-30(27)36-3/h5-13,15,18,22,24,28-29,34H,4,14,16-17,19H2,1-3H3/t22-,24-,28+,29-/m0/s1
InChIKeyNJKNFKGIQOYKEQ-QKCJZWKHSA-N
XLogP5.08
TPSA87.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 118446192
3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine
CID 174111139
O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate
CID 118446194
2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol
CID 67024006
bis((1R,2S,3S,5R)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol);4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,2S,3R,4R)-3-hydroxy-4-(hydroxymethyl)-2-methoxycyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);(1S,2R,3R,5S)-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol
CID 162252977
tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11145972
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
bis(7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;chloro-[chloro-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silane;(1S,2R,3R,5S)-3-[di(propan-2-yl)silyloxymethyl]-2-[hydroxy-di(propan-2-yl)silyl]oxy-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol;(1R,2R,3R,5S)-3-[di(propan-2-yl)silyloxymethyl]-2-[hydroxy-di(propan-2-yl)silyl]oxy-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol;methanol;hydrochloride
CID 162028510
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1R,3S,4R)-2-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)cyclohexan-1-ol
CID 90854427
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol?
The IUPAC name of (1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol (CID 158014831) is (1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol?
The canonical SMILES for (1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol is CC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OCc2ccc(OC)cc2)[C@@H]1O.
What is the InChIKey of (1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol?
The InChIKey is NJKNFKGIQOYKEQ-QKCJZWKHSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-4-22-14-24(29(28(22)34)38-17-21-10-12-23(35-2)13-11-21)25-15-33(19-37-16-20-8-6-5-7-9-20)27-26(25)31-18-32-30(27)36-3/h5-13,15,18,22,24,28-29,34H,4,14,16-17,19H2,1-3H3/t22-,24-,28+,29-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol?
(1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol has a molecular weight of 517.63 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol is sourced from PubChem (CID 158014831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).