N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide

C19H22N6O5 — CID 11796049

IUPACN-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H22N6O5/c1-10(27)24-12-4-2-11(3-5-12)6-20-17-14-18(22-8-21-17)25(9-23-14)19-16(29)15(28)13(7-26)30-19/h2-5,8-9,13,15-16,19,26,28-29H,6-7H2,1H3,(H,24,27)(H,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKeyDWSHEQWQWSPIEF-NVQRDWNXSA-N
MW414.42 g/mol
LogP0.01
Rot. Bonds6

About N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide

N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide (PubChem CID 11796049) has the molecular formula C19H22N6O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide
PubChem CID11796049
Molecular FormulaC19H22N6O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC NameN-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H22N6O5/c1-10(27)24-12-4-2-11(3-5-12)6-20-17-14-18(22-8-21-17)25(9-23-14)19-16(29)15(28)13(7-26)30-19/h2-5,8-9,13,15-16,19,26,28-29H,6-7H2,1H3,(H,24,27)(H,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKeyDWSHEQWQWSPIEF-NVQRDWNXSA-N
XLogP0.01
TPSA154.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide (CID 11796049) is N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide?
The InChIKey is DWSHEQWQWSPIEF-NVQRDWNXSA-N. The full InChI is InChI=1S/C19H22N6O5/c1-10(27)24-12-4-2-11(3-5-12)6-20-17-14-18(22-8-21-17)25(9-23-14)19-16(29)15(28)13(7-26)30-19/h2-5,8-9,13,15-16,19,26,28-29H,6-7H2,1H3,(H,24,27)(H,20,21,22)/t13-,15-,16-,19-/m1/s1.
What are the key properties of N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide?
N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide has a molecular weight of 414.42 g/mol, XLogP of 0.01, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 11796049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).