N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide

C16H24N6O4 — CID 176999019

IUPACN-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide
SMILESC[C@@H]1O[C@H](Nc2ncnc3[nH]ccc23)[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)12(24)13(25)16(26-8)21-15-9-4-5-17-14(9)18-7-19-15/h4-5,7-8,11-13,16,24-25H,6H2,1-3H3,(H,20,23)(H2,17,18,19,21)/t8-,11-,12+,13+,16-/m0/s1
InChIKeyMPAQNVHZUVUNRE-IFYLGZELSA-N
MW364.41 g/mol
LogP-1.12
Rot. Bonds5

About N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide

N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide (PubChem CID 176999019) 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-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide
PubChem CID176999019
Molecular FormulaC16H24N6O4
Molecular Weight364.41 g/mol
Exact Mass364.19
IUPAC NameN-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide
SMILESC[C@@H]1O[C@H](Nc2ncnc3[nH]ccc23)[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)12(24)13(25)16(26-8)21-15-9-4-5-17-14(9)18-7-19-15/h4-5,7-8,11-13,16,24-25H,6H2,1-3H3,(H,20,23)(H2,17,18,19,21)/t8-,11-,12+,13+,16-/m0/s1
InChIKeyMPAQNVHZUVUNRE-IFYLGZELSA-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-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide with MolForge

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Related Compounds

N-cyclopropyl-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 44405232
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-ethyl-7-|A-D-ribofuranosyl-
CID 168287625
US9617258, Example 7
CID 118115655
US9617258, Example 19
CID 118116011
(2R,3R,4S,5R)-2-[4-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 168290495
(2R,3R,4S,5R)-2-[4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 168297428
US9617258, Example 52
CID 118115212
US9617258, Example 113
CID 118115497
US9617258, Example 17
CID 118115675
US9617258, Example 60
CID 118115703
US9617258, Example 78
CID 118115774
US9617258, Example 64
CID 118115778

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide (CID 176999019) is N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide is C[C@@H]1O[C@H](Nc2ncnc3[nH]ccc23)[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-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide?
The InChIKey is MPAQNVHZUVUNRE-IFYLGZELSA-N. The full InChI is InChI=1S/C16H24N6O4/c1-8-11(20-10(23)6-22(2)3)12(24)13(25)16(26-8)21-15-9-4-5-17-14(9)18-7-19-15/h4-5,7-8,11-13,16,24-25H,6H2,1-3H3,(H,20,23)(H2,17,18,19,21)/t8-,11-,12+,13+,16-/m0/s1.
What are the key properties of N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide?
N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-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-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 176999019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).