Nadide (JAN/USAN/INN)

C21H28N7O14P2+ — CID 5893

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESC1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-O
MW664.40 g/mol
LogP-5.90
Rot. Bonds11

About Nadide (JAN/USAN/INN)

Nadide (JAN/USAN/INN) (PubChem CID 5893) has the molecular formula C21H28N7O14P2+ and a molecular weight of 664.40 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound NameNadide (JAN/USAN/INN)
PubChem CID5893
Molecular FormulaC21H28N7O14P2+
Molecular Weight664.40 g/mol
Exact Mass664.12
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESC1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-O
XLogP-5.90
TPSA318.00 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms44
Complexity1130

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.40
LogP ≤ 5-5.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Nadp
CID 5885
Nadide
CID 5892
Adenosine 5'-(trihydrogen diphosphate), P'->5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt, ion(1-)
CID 15938971
NADP nicotinamide-adenine-dinucleotide phosphate
CID 5886
Naadp+
CID 123953
Nadide phosphate monosodium
CID 5702267
Nicotinate adenine dinucleotide
CID 45266646
5'-Ester With 1,4-Dihydro-1-Beta-D-Ribofuranosyl-2-Pyridinecarboxamide
CID 444170
Nicotinic acid adenine dinucleotide
CID 165491
Nad+
CID 10897651
Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'->5'-ester with inosine 5'-(trihydrogen pyrophosphate)-
CID 135398705
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-[(4S)-3-carbamoyl-4-(pyridin-4-ylcarbonyl)-1,4-dihydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
CID 449263

Frequently Asked Questions

What is the IUPAC name of Nadide (JAN/USAN/INN)?
The IUPAC name of Nadide (JAN/USAN/INN) (CID 5893) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for Nadide (JAN/USAN/INN)?
The canonical SMILES for Nadide (JAN/USAN/INN) is C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N.
What is the InChIKey of Nadide (JAN/USAN/INN)?
The InChIKey is BAWFJGJZGIEFAR-NNYOXOHSSA-O. The full InChI is InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1.
What are the key properties of Nadide (JAN/USAN/INN)?
Nadide (JAN/USAN/INN) has a molecular weight of 664.40 g/mol, XLogP of -5.90, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for Nadide (JAN/USAN/INN) is sourced from PubChem (CID 5893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).