N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide

C16H24N6O4 — CID 176999237

IUPACN-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide
SMILESC[C@@H]1O[C@H](Nc2nccc3[nH]cnc23)[C@H](O)[C@H](O)[C@H]1NC(=O)CN(C)C
InChIInChI=1S/C16H24N6O4/c1-8-11(20-10(23)6-22(2)3)13(24)14(25)16(26-8)21-15-12-9(4-5-17-15)18-7-19-12/h4-5,7-8,11,13-14,16,24-25H,6H2,1-3H3,(H,17,21)(H,18,19)(H,20,23)/t8-,11-,13+,14+,16-/m0/s1
InChIKeyRWFCDEKOFJZFLB-KGAKFBSYSA-N
MW364.41 g/mol
LogP-1.12
Rot. Bonds5

About N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide

N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide (PubChem CID 176999237) has the molecular formula C16H24N6O4 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide
PubChem CID176999237
Molecular FormulaC16H24N6O4
Molecular Weight364.41 g/mol
Exact Mass364.19
IUPAC NameN-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide
SMILESC[C@@H]1O[C@H](Nc2nccc3[nH]cnc23)[C@H](O)[C@H](O)[C@H]1NC(=O)CN(C)C
InChIInChI=1S/C16H24N6O4/c1-8-11(20-10(23)6-22(2)3)13(24)14(25)16(26-8)21-15-12-9(4-5-17-15)18-7-19-12/h4-5,7-8,11,13-14,16,24-25H,6H2,1-3H3,(H,17,21)(H,18,19)(H,20,23)/t8-,11-,13+,14+,16-/m0/s1
InChIKeyRWFCDEKOFJZFLB-KGAKFBSYSA-N
XLogP-1.12
TPSA135.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide (CID 176999237) is N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide is C[C@@H]1O[C@H](Nc2nccc3[nH]cnc23)[C@H](O)[C@H](O)[C@H]1NC(=O)CN(C)C.
What is the InChIKey of N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide?
The InChIKey is RWFCDEKOFJZFLB-KGAKFBSYSA-N. The full InChI is InChI=1S/C16H24N6O4/c1-8-11(20-10(23)6-22(2)3)13(24)14(25)16(26-8)21-15-12-9(4-5-17-15)18-7-19-12/h4-5,7-8,11,13-14,16,24-25H,6H2,1-3H3,(H,17,21)(H,18,19)(H,20,23)/t8-,11-,13+,14+,16-/m0/s1.
What are the key properties of N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide?
N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide has a molecular weight of 364.41 g/mol, XLogP of -1.12, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methyloxan-3-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 176999237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).