(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

C30H32N6O6 — CID 10864745

IUPAC(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
SMILESCOc1cc(/C=C/C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NC4Cc5ccccc5C4)ncnc32)cc(OC)c1
InChIInChI=1S/C30H32N6O6/c1-40-21-9-17(10-22(13-21)41-2)7-8-24(38)35-25-27(39)23(14-37)42-30(25)36-16-33-26-28(31-15-32-29(26)36)34-20-11-18-5-3-4-6-19(18)12-20/h3-10,13,15-16,20,23,25,27,30,37,39H,11-12,14H2,1-2H3,(H,35,38)(H,31,32,34)/b8-7+/t23-,25-,27-,30-/m1/s1
InChIKeyISCPNCCDEYKGQM-IAINDICFSA-N
MW572.62 g/mol
LogP1.87
Rot. Bonds9

About (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

(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 (PubChem CID 10864745) has the molecular formula C30H32N6O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10864745
Molecular FormulaC30H32N6O6
Molecular Weight572.62 g/mol
Exact Mass572.24
IUPAC Name(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
SMILESCOc1cc(/C=C/C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NC4Cc5ccccc5C4)ncnc32)cc(OC)c1
InChIInChI=1S/C30H32N6O6/c1-40-21-9-17(10-22(13-21)41-2)7-8-24(38)35-25-27(39)23(14-37)42-30(25)36-16-33-26-28(31-15-32-29(26)36)34-20-11-18-5-3-4-6-19(18)12-20/h3-10,13,15-16,20,23,25,27,30,37,39H,11-12,14H2,1-2H3,(H,35,38)(H,31,32,34)/b8-7+/t23-,25-,27-,30-/m1/s1
InChIKeyISCPNCCDEYKGQM-IAINDICFSA-N
XLogP1.87
TPSA152.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644
N-[4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
CID 3250246
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
CID 100978721
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
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
CID 10951933
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754533
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
bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
CID 71351377
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C/C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NC4Cc5ccccc5C4)ncnc32)cc(OC)c1.
What is the InChIKey of (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?
The InChIKey is ISCPNCCDEYKGQM-IAINDICFSA-N. The full InChI is InChI=1S/C30H32N6O6/c1-40-21-9-17(10-22(13-21)41-2)7-8-24(38)35-25-27(39)23(14-37)42-30(25)36-16-33-26-28(31-15-32-29(26)36)34-20-11-18-5-3-4-6-19(18)12-20/h3-10,13,15-16,20,23,25,27,30,37,39H,11-12,14H2,1-2H3,(H,35,38)(H,31,32,34)/b8-7+/t23-,25-,27-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 572.62 g/mol, XLogP of 1.87, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10864745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).