ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate

C29H40N6O6 — CID 67774708

IUPACethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate
SMILESCCOC(=O)CCC1CC(NC[C@H]2C[C@@H](n3cnc4c(NCc5ccc(OC)cc5OC)ncnc43)[C@H](O)[C@@H]2O)C1
InChIInChI=1S/C29H40N6O6/c1-4-41-24(36)8-5-17-9-20(10-17)30-14-19-11-22(27(38)26(19)37)35-16-34-25-28(32-15-33-29(25)35)31-13-18-6-7-21(39-2)12-23(18)40-3/h6-7,12,15-17,19-20,22,26-27,30,37-38H,4-5,8-11,13-14H2,1-3H3,(H,31,32,33)/t17?,19-,20?,22-,26-,27+/m1/s1
InChIKeyJDNCYFUGVAQFTI-ZMNBCHNMSA-N
MW568.68 g/mol
LogP2.45
Rot. Bonds13

About ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate

ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate (PubChem CID 67774708) has the molecular formula C29H40N6O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate
PubChem CID67774708
Molecular FormulaC29H40N6O6
Molecular Weight568.68 g/mol
Exact Mass568.30
IUPAC Nameethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate
SMILESCCOC(=O)CCC1CC(NC[C@H]2C[C@@H](n3cnc4c(NCc5ccc(OC)cc5OC)ncnc43)[C@H](O)[C@@H]2O)C1
InChIInChI=1S/C29H40N6O6/c1-4-41-24(36)8-5-17-9-20(10-17)30-14-19-11-22(27(38)26(19)37)35-16-34-25-28(32-15-33-29(25)35)31-13-18-6-7-21(39-2)12-23(18)40-3/h6-7,12,15-17,19-20,22,26-27,30,37-38H,4-5,8-11,13-14H2,1-3H3,(H,31,32,33)/t17?,19-,20?,22-,26-,27+/m1/s1
InChIKeyJDNCYFUGVAQFTI-ZMNBCHNMSA-N
XLogP2.45
TPSA152.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate?
The IUPAC name of ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate (CID 67774708) is ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate?
The canonical SMILES for ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate is CCOC(=O)CCC1CC(NC[C@H]2C[C@@H](n3cnc4c(NCc5ccc(OC)cc5OC)ncnc43)[C@H](O)[C@@H]2O)C1.
What is the InChIKey of ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate?
The InChIKey is JDNCYFUGVAQFTI-ZMNBCHNMSA-N. The full InChI is InChI=1S/C29H40N6O6/c1-4-41-24(36)8-5-17-9-20(10-17)30-14-19-11-22(27(38)26(19)37)35-16-34-25-28(32-15-33-29(25)35)31-13-18-6-7-21(39-2)12-23(18)40-3/h6-7,12,15-17,19-20,22,26-27,30,37-38H,4-5,8-11,13-14H2,1-3H3,(H,31,32,33)/t17?,19-,20?,22-,26-,27+/m1/s1.
What are the key properties of ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate?
ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate has a molecular weight of 568.68 g/mol, XLogP of 2.45, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(1R,2R,3S,4R)-4-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]methylamino]cyclobutyl]propanoate is sourced from PubChem (CID 67774708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).