bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate

C25H28N6O7 — CID 138521086

IUPACbis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@H](OC(=O)O[C@H]2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H28N6O7/c1-11-13-3-5-30(23(13)28-9-26-11)15-7-17(21(34)19(15)32)37-25(36)38-18-8-16(20(33)22(18)35)31-6-4-14-12(2)27-10-29-24(14)31/h3-6,9-10,15-22,32-35H,7-8H2,1-2H3/t15-,16-,17+,18+,19+,20+,21-,22-/m1/s1
InChIKeyRTMKAMBKGIHDOB-PSGZAVAVSA-N
MW524.53 g/mol
LogP0.72
Rot. Bonds4

About bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate

bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate (PubChem CID 138521086) has the molecular formula C25H28N6O7 and a molecular weight of 524.53 g/mol. Its IUPAC name is bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate.

Molecular Properties

Compound Namebis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate
PubChem CID138521086
Molecular FormulaC25H28N6O7
Molecular Weight524.53 g/mol
Exact Mass524.20
IUPAC Namebis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@H](OC(=O)O[C@H]2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H28N6O7/c1-11-13-3-5-30(23(13)28-9-26-11)15-7-17(21(34)19(15)32)37-25(36)38-18-8-16(20(33)22(18)35)31-6-4-14-12(2)27-10-29-24(14)31/h3-6,9-10,15-22,32-35H,7-8H2,1-2H3/t15-,16-,17+,18+,19+,20+,21-,22-/m1/s1
InChIKeyRTMKAMBKGIHDOB-PSGZAVAVSA-N
XLogP0.72
TPSA177.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Related Compounds

(1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 166698228
[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
CID 58944623
(1S,2S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 162679535
[2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-5-fluorophenyl]methyl N-methylcarbamate
CID 138521124
(1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
CID 156705334
(1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol
CID 170391836
7-(3-ethenylcyclopentyl)-4-methylpyrrolo[2,3-d]pyrimidine
CID 138748394
N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 157138943
(1R,3R,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 159888953
(1R,2S,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 146602862
(1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol
CID 161412549
[(1S,2S,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl] 2,2-dimethylpropanoate
CID 11142243

Frequently Asked Questions

What is the IUPAC name of bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate?
The IUPAC name of bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate (CID 138521086) is bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate.
What is the SMILES notation for bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate?
The canonical SMILES for bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate is Cc1ncnc2c1ccn2[C@@H]1C[C@H](OC(=O)O[C@H]2C[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate?
The InChIKey is RTMKAMBKGIHDOB-PSGZAVAVSA-N. The full InChI is InChI=1S/C25H28N6O7/c1-11-13-3-5-30(23(13)28-9-26-11)15-7-17(21(34)19(15)32)37-25(36)38-18-8-16(20(33)22(18)35)31-6-4-14-12(2)27-10-29-24(14)31/h3-6,9-10,15-22,32-35H,7-8H2,1-2H3/t15-,16-,17+,18+,19+,20+,21-,22-/m1/s1.
What are the key properties of bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate?
bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate has a molecular weight of 524.53 g/mol, XLogP of 0.72, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate is sourced from PubChem (CID 138521086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).