tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate

C19H28N4O8 — CID 162377470

About tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate

tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate (PubChem CID 162377470) has the molecular formula C19H28N4O8 and a molecular weight of 440.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate
• PubChem CID: 162377470
• Molecular Formula: C19H28N4O8
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.19
• IUPAC Name: tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCc1cc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc2[nH]1
• InChI: InChI=1S/C19H28N4O8/c1-19(2,3)31-18(28)20-4-5-29-9-11-6-10-7-23(17(27)22-15(10)21-11)16-14(26)13(25)12(8-24)30-16/h6-7,12-14,16,24-26H,4-5,8-9H2,1-3H3,(H,20,28)(H,21,22,27)/t12-,13-,14-,16+/m1/s1
• InChIKey: NODKZLXSYPQCPE-KQTLUZQSSA-N
• XLogP: -0.62
• TPSA: 168.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate (CID 162377470) is tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCc1cc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc2[nH]1.

What is the InChIKey of tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate?

The InChIKey is NODKZLXSYPQCPE-KQTLUZQSSA-N. The full InChI is InChI=1S/C19H28N4O8/c1-19(2,3)31-18(28)20-4-5-29-9-11-6-10-7-23(17(27)22-15(10)21-11)16-14(26)13(25)12(8-24)30-16/h6-7,12-14,16,24-26H,4-5,8-9H2,1-3H3,(H,20,28)(H,21,22,27)/t12-,13-,14-,16+/m1/s1.

What are the key properties of tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate?

tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate has a molecular weight of 440.45 g/mol, XLogP of -0.62, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 162377470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).