2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride

C24H33Cl2N9O8 — CID 16760406

IUPAC2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride
SMILESCl.Cl.Nc1ncnc2c1ncn2[C@H]1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@H](O)[C@@H]1O.O.O
InChIInChI=1S/C24H27N9O6.2ClH.2H2O/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37;;;;/h1-3,10-11,17-19,24,35-36H,4-9H2,(H,26,37)(H,30,34)(H2,25,27,28);2*1H;2*1H2/t17-,18+,19?,24+;;;;/m1..../s1
InChIKeyVFVHCDPBBRNWSH-IGYGYEGOSA-N
MW646.49 g/mol
LogP-2.75
Rot. Bonds5

About 2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride

2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride (PubChem CID 16760406) has the molecular formula C24H33Cl2N9O8 and a molecular weight of 646.49 g/mol. Its IUPAC name is 2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride
PubChem CID16760406
Molecular FormulaC24H33Cl2N9O8
Molecular Weight646.49 g/mol
Exact Mass645.18
IUPAC Name2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride
SMILESCl.Cl.Nc1ncnc2c1ncn2[C@H]1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@H](O)[C@@H]1O.O.O
InChIInChI=1S/C24H27N9O6.2ClH.2H2O/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37;;;;/h1-3,10-11,17-19,24,35-36H,4-9H2,(H,26,37)(H,30,34)(H2,25,27,28);2*1H;2*1H2/t17-,18+,19?,24+;;;;/m1..../s1
InChIKeyVFVHCDPBBRNWSH-IGYGYEGOSA-N
XLogP-2.75
TPSA264.06 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.49
LogP ≤ 5-2.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride with MolForge

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Related Compounds

5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide
CID 12052870
N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide
CID 10118354
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide
CID 10167509
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 51360285
4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide
CID 20794080
N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide
CID 22981578
[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-piperidin-1-ylmethanone
CID 46875958
1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid
CID 110154054
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(2S,3S,4S,5R,6R)-6-(6-aminopurin-9-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131852589
5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide
CID 91141730
(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 688430

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride?
The IUPAC name of 2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride (CID 16760406) is 2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride.
What is the SMILES notation for 2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride?
The canonical SMILES for 2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride is Cl.Cl.Nc1ncnc2c1ncn2[C@H]1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@H](O)[C@@H]1O.O.O.
What is the InChIKey of 2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride?
The InChIKey is VFVHCDPBBRNWSH-IGYGYEGOSA-N. The full InChI is InChI=1S/C24H27N9O6.2ClH.2H2O/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37;;;;/h1-3,10-11,17-19,24,35-36H,4-9H2,(H,26,37)(H,30,34)(H2,25,27,28);2*1H;2*1H2/t17-,18+,19?,24+;;;;/m1..../s1.
What are the key properties of 2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride?
2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride has a molecular weight of 646.49 g/mol, XLogP of -2.75, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride is sourced from PubChem (CID 16760406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).