N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide

C18H17N5O5 — CID 10971004

IUPACN-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CO[C@H]2[C@H]1O)c1ccccc1
InChIInChI=1S/C18H17N5O5/c24-6-18-7-27-13(18)12(25)17(28-18)23-9-21-11-14(19-8-20-15(11)23)22-16(26)10-4-2-1-3-5-10/h1-5,8-9,12-13,17,24-25H,6-7H2,(H,19,20,22,26)/t12-,13+,17-,18+/m1/s1
InChIKeySPDCPZWMQYHENC-OBQMCUGOSA-N
MW383.36 g/mol
LogP0.10
Rot. Bonds4

About N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide

N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide (PubChem CID 10971004) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide
PubChem CID10971004
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC NameN-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CO[C@H]2[C@H]1O)c1ccccc1
InChIInChI=1S/C18H17N5O5/c24-6-18-7-27-13(18)12(25)17(28-18)23-9-21-11-14(19-8-20-15(11)23)22-16(26)10-4-2-1-3-5-10/h1-5,8-9,12-13,17,24-25H,6-7H2,(H,19,20,22,26)/t12-,13+,17-,18+/m1/s1
InChIKeySPDCPZWMQYHENC-OBQMCUGOSA-N
XLogP0.10
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
CID 169316311
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 59509649
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
N-[9-[(3R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]purin-6-yl]benzamide
CID 178066679
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide (CID 10971004) is N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CO[C@H]2[C@H]1O)c1ccccc1.
What is the InChIKey of N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide?
The InChIKey is SPDCPZWMQYHENC-OBQMCUGOSA-N. The full InChI is InChI=1S/C18H17N5O5/c24-6-18-7-27-13(18)12(25)17(28-18)23-9-21-11-14(19-8-20-15(11)23)22-16(26)10-4-2-1-3-5-10/h1-5,8-9,12-13,17,24-25H,6-7H2,(H,19,20,22,26)/t12-,13+,17-,18+/m1/s1.
What are the key properties of N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide?
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide has a molecular weight of 383.36 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 10971004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).