dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate

C28H35N7O8 — CID 142470457

IUPACdimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)CCCC(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C[C@@H]1O)C(=O)OC
InChIInChI=1S/C28H35N7O8/c1-41-24(39)11-18(28(40)42-2)34-22(38)10-6-9-21(37)29-14-20-19(36)12-23(43-20)35-16-33-25-26(31-15-32-27(25)35)30-13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,23,36H,6,9-14H2,1-2H3,(H,29,37)(H,34,38)(H,30,31,32)/t18-,19+,20-,23-/m1/s1
InChIKeyHNZNUEXRTDRTRE-VLVHOKLOSA-N
MW597.63 g/mol
LogP0.59
Rot. Bonds14

About dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate

dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate (PubChem CID 142470457) has the molecular formula C28H35N7O8 and a molecular weight of 597.63 g/mol. Its IUPAC name is dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate
PubChem CID142470457
Molecular FormulaC28H35N7O8
Molecular Weight597.63 g/mol
Exact Mass597.25
IUPAC Namedimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)CCCC(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C[C@@H]1O)C(=O)OC
InChIInChI=1S/C28H35N7O8/c1-41-24(39)11-18(28(40)42-2)34-22(38)10-6-9-21(37)29-14-20-19(36)12-23(43-20)35-16-33-25-26(31-15-32-27(25)35)30-13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,23,36H,6,9-14H2,1-2H3,(H,29,37)(H,34,38)(H,30,31,32)/t18-,19+,20-,23-/m1/s1
InChIKeyHNZNUEXRTDRTRE-VLVHOKLOSA-N
XLogP0.59
TPSA195.89 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate with MolForge

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Related Compounds

[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate
CID 44601542
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
[[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90971938
[3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 5153147
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate?
The IUPAC name of dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate (CID 142470457) is dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate?
The canonical SMILES for dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate is COC(=O)C[C@@H](NC(=O)CCCC(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C[C@@H]1O)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate?
The InChIKey is HNZNUEXRTDRTRE-VLVHOKLOSA-N. The full InChI is InChI=1S/C28H35N7O8/c1-41-24(39)11-18(28(40)42-2)34-22(38)10-6-9-21(37)29-14-20-19(36)12-23(43-20)35-16-33-25-26(31-15-32-27(25)35)30-13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,23,36H,6,9-14H2,1-2H3,(H,29,37)(H,34,38)(H,30,31,32)/t18-,19+,20-,23-/m1/s1.
What are the key properties of dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate?
dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate has a molecular weight of 597.63 g/mol, XLogP of 0.59, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate is sourced from PubChem (CID 142470457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).