N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide

C18H20N6O5 — CID 10408674

IUPACN-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide
SMILESCOc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C18H20N6O5/c1-28-18-23-12-14(19)20-8-21-15(12)24(18)17-11(13(26)10(7-25)29-17)22-16(27)9-5-3-2-4-6-9/h2-6,8,10-11,13,17,25-26H,7H2,1H3,(H,22,27)(H2,19,20,21)/t10-,11-,13-,17-/m1/s1
InChIKeyNVPBDGKXHGMCBP-YAMOITTJSA-N
MW400.40 g/mol
LogP-0.53
Rot. Bonds5

About N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide

N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide (PubChem CID 10408674) has the molecular formula C18H20N6O5 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide
PubChem CID10408674
Molecular FormulaC18H20N6O5
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC NameN-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide
SMILESCOc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C18H20N6O5/c1-28-18-23-12-14(19)20-8-21-15(12)24(18)17-11(13(26)10(7-25)29-17)22-16(27)9-5-3-2-4-6-9/h2-6,8,10-11,13,17,25-26H,7H2,1H3,(H,22,27)(H2,19,20,21)/t10-,11-,13-,17-/m1/s1
InChIKeyNVPBDGKXHGMCBP-YAMOITTJSA-N
XLogP-0.53
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
[[(2R,3S,4R,5R)-5-(6-amino-8-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 50917017
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074
5-(6-amino-8-phenylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 74961463
2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
(2R,3R,4S,5R)-2-[6-amino-8-(2-phenoxyethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034992
2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155887026
methyl 2-[2-[4-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]phenyl]phenoxy]acetate
CID 67457802
2-[6-amino-8-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 4599830
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide?
The IUPAC name of N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide (CID 10408674) is N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide is COc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide?
The InChIKey is NVPBDGKXHGMCBP-YAMOITTJSA-N. The full InChI is InChI=1S/C18H20N6O5/c1-28-18-23-12-14(19)20-8-21-15(12)24(18)17-11(13(26)10(7-25)29-17)22-16(27)9-5-3-2-4-6-9/h2-6,8,10-11,13,17,25-26H,7H2,1H3,(H,22,27)(H2,19,20,21)/t10-,11-,13-,17-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide?
N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide has a molecular weight of 400.40 g/mol, XLogP of -0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide is sourced from PubChem (CID 10408674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).