(1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol

C22H26N6O5 — CID 139844038

IUPAC(1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol
SMILESO=[N+]([O-])c1ccc(N2CCC(c3ncnc4c3ncn4[C@@H]3C[C@@H](CO)[C@@H](O)[C@H]3O)CC2)cc1
InChIInChI=1S/C22H26N6O5/c29-10-14-9-17(21(31)20(14)30)27-12-25-19-18(23-11-24-22(19)27)13-5-7-26(8-6-13)15-1-3-16(4-2-15)28(32)33/h1-4,11-14,17,20-21,29-31H,5-10H2/t14-,17+,20+,21-/m0/s1
InChIKeyDMHIFBZSVNULFI-XVSRIUFKSA-N
MW454.49 g/mol
LogP1.39
Rot. Bonds5

About (1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol (PubChem CID 139844038) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol
PubChem CID139844038
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name(1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol
SMILESO=[N+]([O-])c1ccc(N2CCC(c3ncnc4c3ncn4[C@@H]3C[C@@H](CO)[C@@H](O)[C@H]3O)CC2)cc1
InChIInChI=1S/C22H26N6O5/c29-10-14-9-17(21(31)20(14)30)27-12-25-19-18(23-11-24-22(19)27)13-5-7-26(8-6-13)15-1-3-16(4-2-15)28(32)33/h1-4,11-14,17,20-21,29-31H,5-10H2/t14-,17+,20+,21-/m0/s1
InChIKeyDMHIFBZSVNULFI-XVSRIUFKSA-N
XLogP1.39
TPSA150.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
CID 46888765
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
CID 46888405
3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 70340122
(1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46888744
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]cyclopentane-1,2-diol
CID 134872340
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[2-methoxypropyl(methyl)amino]purin-9-yl]cyclopentane-1,2-diol
CID 166350710
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate
CID 175676446
[4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 10105922
(1R,3R,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 159888953

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol (CID 139844038) is (1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol is O=[N+]([O-])c1ccc(N2CCC(c3ncnc4c3ncn4[C@@H]3C[C@@H](CO)[C@@H](O)[C@H]3O)CC2)cc1.
What is the InChIKey of (1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol?
The InChIKey is DMHIFBZSVNULFI-XVSRIUFKSA-N. The full InChI is InChI=1S/C22H26N6O5/c29-10-14-9-17(21(31)20(14)30)27-12-25-19-18(23-11-24-22(19)27)13-5-7-26(8-6-13)15-1-3-16(4-2-15)28(32)33/h1-4,11-14,17,20-21,29-31H,5-10H2/t14-,17+,20+,21-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol has a molecular weight of 454.49 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-(hydroxymethyl)-5-[6-[1-(4-nitrophenyl)piperidin-4-yl]purin-9-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 139844038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).