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

C29H34N6O5 — CID 44590520

IUPACN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H34N6O5/c1-18(2)8-13-23(36)30-15-22-25(37)26(38)29(40-22)35-17-34-24-27(32-16-33-28(24)35)31-14-19-9-11-21(12-10-19)39-20-6-4-3-5-7-20/h3-7,9-12,16-18,22,25-26,29,37-38H,8,13-15H2,1-2H3,(H,30,36)(H,31,32,33)/t22-,25-,26-,29-/m1/s1
InChIKeyBIXHYZSUXFAJAG-QTWDEJAXSA-N
MW546.63 g/mol
LogP3.40
Rot. Bonds11

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

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-methylpentanamide (PubChem CID 44590520) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 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-methylpentanamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-methylpentanamide
PubChem CID44590520
Molecular FormulaC29H34N6O5
Molecular Weight546.63 g/mol
Exact Mass546.26
IUPAC NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H34N6O5/c1-18(2)8-13-23(36)30-15-22-25(37)26(38)29(40-22)35-17-34-24-27(32-16-33-28(24)35)31-14-19-9-11-21(12-10-19)39-20-6-4-3-5-7-20/h3-7,9-12,16-18,22,25-26,29,37-38H,8,13-15H2,1-2H3,(H,30,36)(H,31,32,33)/t22-,25-,26-,29-/m1/s1
InChIKeyBIXHYZSUXFAJAG-QTWDEJAXSA-N
XLogP3.40
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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-methylpentanamide?
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-methylpentanamide (CID 44590520) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-methylpentanamide.
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-methylpentanamide?
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-methylpentanamide is CC(C)CCC(=O)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-methylpentanamide?
The InChIKey is BIXHYZSUXFAJAG-QTWDEJAXSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-18(2)8-13-23(36)30-15-22-25(37)26(38)29(40-22)35-17-34-24-27(32-16-33-28(24)35)31-14-19-9-11-21(12-10-19)39-20-6-4-3-5-7-20/h3-7,9-12,16-18,22,25-26,29,37-38H,8,13-15H2,1-2H3,(H,30,36)(H,31,32,33)/t22-,25-,26-,29-/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-methylpentanamide?
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-methylpentanamide has a molecular weight of 546.63 g/mol, XLogP of 3.40, 11 rotatable bonds, 4 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-methylpentanamide is sourced from PubChem (CID 44590520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).