(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide

C19H21IN6O3 — CID 10006462

IUPAC(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H21IN6O3/c1-21-19(29)12-6-13(16(28)15(12)27)26-9-25-14-17(23-8-24-18(14)26)22-7-10-3-2-4-11(20)5-10/h2-5,8-9,12-13,15-16,27-28H,6-7H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,15+,16-/m0/s1
InChIKeyRIXRHKHRKDXAQQ-XNISGKROSA-N
MW508.32 g/mol
LogP1.07
Rot. Bonds5

About (1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide

(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide (PubChem CID 10006462) has the molecular formula C19H21IN6O3 and a molecular weight of 508.32 g/mol. Its IUPAC name is (1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide
PubChem CID10006462
Molecular FormulaC19H21IN6O3
Molecular Weight508.32 g/mol
Exact Mass508.07
IUPAC Name(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H21IN6O3/c1-21-19(29)12-6-13(16(28)15(12)27)26-9-25-14-17(23-8-24-18(14)26)22-7-10-3-2-4-11(20)5-10/h2-5,8-9,12-13,15-16,27-28H,6-7H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,15+,16-/m0/s1
InChIKeyRIXRHKHRKDXAQQ-XNISGKROSA-N
XLogP1.07
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.32
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylthiolane-2-carboxamide
CID 142745689
(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483954
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide;prop-1-en-2-olate
CID 86640716
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335
3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 175465026
N-cyclopropyl-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
CID 75178558
(2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
CID 46226840
(2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
CID 46226848
(1S,2R,3R,5S)-3-amino-5-[6-(benzylamino)purin-9-yl]cyclopentane-1,2-diol
CID 110154351
3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(methylcarbamoyl)cyclopentyl]purin-2-yl]ethynyl]benzenesulfonic acid
CID 168894618
(2R,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylselenolane-2-carboxamide
CID 142736873

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide (CID 10006462) is (1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide is CNC(=O)[C@H]1C[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide?
The InChIKey is RIXRHKHRKDXAQQ-XNISGKROSA-N. The full InChI is InChI=1S/C19H21IN6O3/c1-21-19(29)12-6-13(16(28)15(12)27)26-9-25-14-17(23-8-24-18(14)26)22-7-10-3-2-4-11(20)5-10/h2-5,8-9,12-13,15-16,27-28H,6-7H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,15+,16-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide?
(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide has a molecular weight of 508.32 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 10006462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).