N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide

C35H35N7O5 — CID 44590462

IUPACN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c[nH]c2ccccc12)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H35N7O5/c43-29(12-6-7-23-18-36-27-11-5-4-10-26(23)27)37-19-28-31(44)32(45)35(47-28)42-21-41-30-33(39-20-40-34(30)42)38-17-22-13-15-25(16-14-22)46-24-8-2-1-3-9-24/h1-5,8-11,13-16,18,20-21,28,31-32,35-36,44-45H,6-7,12,17,19H2,(H,37,43)(H,38,39,40)/t28-,31-,32-,35-/m1/s1
InChIKeyFMQYWLMLRIKECT-CQFMLMEWSA-N
MW633.71 g/mol
LogP4.47
Rot. Bonds12

About N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide (PubChem CID 44590462) has the molecular formula C35H35N7O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide
PubChem CID44590462
Molecular FormulaC35H35N7O5
Molecular Weight633.71 g/mol
Exact Mass633.27
IUPAC NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c[nH]c2ccccc12)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H35N7O5/c43-29(12-6-7-23-18-36-27-11-5-4-10-26(23)27)37-19-28-31(44)32(45)35(47-28)42-21-41-30-33(39-20-40-34(30)42)38-17-22-13-15-25(16-14-22)46-24-8-2-1-3-9-24/h1-5,8-11,13-16,18,20-21,28,31-32,35-36,44-45H,6-7,12,17,19H2,(H,37,43)(H,38,39,40)/t28-,31-,32-,35-/m1/s1
InChIKeyFMQYWLMLRIKECT-CQFMLMEWSA-N
XLogP4.47
TPSA159.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.71
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide (CID 44590462) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide is O=C(CCCc1c[nH]c2ccccc12)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide?
The InChIKey is FMQYWLMLRIKECT-CQFMLMEWSA-N. The full InChI is InChI=1S/C35H35N7O5/c43-29(12-6-7-23-18-36-27-11-5-4-10-26(23)27)37-19-28-31(44)32(45)35(47-28)42-21-41-30-33(39-20-40-34(30)42)38-17-22-13-15-25(16-14-22)46-24-8-2-1-3-9-24/h1-5,8-11,13-16,18,20-21,28,31-32,35-36,44-45H,6-7,12,17,19H2,(H,37,43)(H,38,39,40)/t28-,31-,32-,35-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide?
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide has a molecular weight of 633.71 g/mol, XLogP of 4.47, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 44590462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).