(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide

C22H29N7O5 — CID 167007004

About (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide

(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide (PubChem CID 167007004) has the molecular formula C22H29N7O5 and a molecular weight of 471.52 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide
• PubChem CID: 167007004
• Molecular Formula: C22H29N7O5
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.22
• IUPAC Name: (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide
• SMILES: Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4CCC(O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
• InChI: InChI=1S/C22H29N7O5/c1-28-7-6-14(27-28)13-9-29(20-15(13)19(23)25-10-26-20)22-17(32)16(31)18(34-22)21(33)24-8-11-2-4-12(30)5-3-11/h6-7,9-12,16-18,22,30-32H,2-5,8H2,1H3,(H,24,33)(H2,23,25,26)/t11?,12?,16-,17+,18-,22+/m0/s1
• InChIKey: MHYITYGETZOBDO-WJYSAGFUSA-N
• XLogP: -0.30
• TPSA: 173.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide (CID 167007004) is (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide is Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4CCC(O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1.

What is the InChIKey of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide?

The InChIKey is MHYITYGETZOBDO-WJYSAGFUSA-N. The full InChI is InChI=1S/C22H29N7O5/c1-28-7-6-14(27-28)13-9-29(20-15(13)19(23)25-10-26-20)22-17(32)16(31)18(34-22)21(33)24-8-11-2-4-12(30)5-3-11/h6-7,9-12,16-18,22,30-32H,2-5,8H2,1H3,(H,24,33)(H2,23,25,26)/t11?,12?,16-,17+,18-,22+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide has a molecular weight of 471.52 g/mol, XLogP of -0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide is sourced from PubChem (CID 167007004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).