4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide

C26H27ClN6O6 — CID 10951814

IUPAC4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide
SMILESO=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3Cc4ccccc4C3)ncnc21)C1=CC=C(Cl)C(O)C1O
InChIInChI=1S/C26H27ClN6O6/c27-16-6-5-15(20(35)21(16)36)25(38)32-18-22(37)17(9-34)39-26(18)33-11-30-19-23(28-10-29-24(19)33)31-14-7-12-3-1-2-4-13(12)8-14/h1-6,10-11,14,17-18,20-22,26,34-37H,7-9H2,(H,32,38)(H,28,29,31)/t17-,18-,20?,21?,22-,26-/m1/s1
InChIKeyYWBBWBMFDNAXHJ-IKKLAHGWSA-N
MW554.99 g/mol
LogP-0.07
Rot. Bonds6

About 4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide

4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 10951814) has the molecular formula C26H27ClN6O6 and a molecular weight of 554.99 g/mol. Its IUPAC name is 4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide
PubChem CID10951814
Molecular FormulaC26H27ClN6O6
Molecular Weight554.99 g/mol
Exact Mass554.17
IUPAC Name4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide
SMILESO=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3Cc4ccccc4C3)ncnc21)C1=CC=C(Cl)C(O)C1O
InChIInChI=1S/C26H27ClN6O6/c27-16-6-5-15(20(35)21(16)36)25(38)32-18-22(37)17(9-34)39-26(18)33-11-30-19-23(28-10-29-24(19)33)31-14-7-12-3-1-2-4-13(12)8-14/h1-6,10-11,14,17-18,20-22,26,34-37H,7-9H2,(H,32,38)(H,28,29,31)/t17-,18-,20?,21?,22-,26-/m1/s1
InChIKeyYWBBWBMFDNAXHJ-IKKLAHGWSA-N
XLogP-0.07
TPSA174.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.99
LogP ≤ 5-0.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide with MolForge

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Related Compounds

(E)-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 10864745
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide
CID 11071465
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074
N-[4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
CID 3250246
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
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide
CID 11050034
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-nitrophenyl)ethyl]amino]purin-9-yl]oxolan-3-yl]-4-phenylbenzamide
CID 10952106
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide
CID 11145572

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide (CID 10951814) is 4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide is O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3Cc4ccccc4C3)ncnc21)C1=CC=C(Cl)C(O)C1O.
What is the InChIKey of 4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is YWBBWBMFDNAXHJ-IKKLAHGWSA-N. The full InChI is InChI=1S/C26H27ClN6O6/c27-16-6-5-15(20(35)21(16)36)25(38)32-18-22(37)17(9-34)39-26(18)33-11-30-19-23(28-10-29-24(19)33)31-14-7-12-3-1-2-4-13(12)8-14/h1-6,10-11,14,17-18,20-22,26,34-37H,7-9H2,(H,32,38)(H,28,29,31)/t17-,18-,20?,21?,22-,26-/m1/s1.
What are the key properties of 4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide?
4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 554.99 g/mol, XLogP of -0.07, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5,6-dihydroxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 10951814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).