[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate

About [(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate

[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate (PubChem CID 135156838) has the molecular formula C25H35ClFN5O9 and a molecular weight of 604.03 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate.

Molecular Properties

Compound Name	[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate
PubChem CID	135156838
Molecular Formula	C25H35ClFN5O9
Molecular Weight	604.03 g/mol
Exact Mass	603.21
IUPAC Name	[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate
SMILES	CC(C)(C)OC(=O)O[C@H]1[C@H](F)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1CO
InChI	InChI=1S/C25H35ClFN5O9/c1-23(2,3)39-20(34)32(21(35)40-24(4,5)6)17-14-16(29-19(26)30-17)31(11-28-14)18-13(27)15(12(10-33)37-18)38-22(36)41-25(7,8)9/h11-13,15,18,33H,10H2,1-9H3/t12-,13+,15-,18-/m1/s1
InChIKey	KFVVOQQNPLPGFG-ZFHGCVPZSA-N
XLogP	4.70
TPSA	164.43 Å²
H-Bond Donors	1
H-Bond Acceptors	13
Rotatable Bonds	4
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.03
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate?

The IUPAC name of [(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate (CID 135156838) is [(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate?

The canonical SMILES for [(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate is CC(C)(C)OC(=O)O[C@H]1[C@H](F)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1CO.

What is the InChIKey of [(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate?

The InChIKey is KFVVOQQNPLPGFG-ZFHGCVPZSA-N. The full InChI is InChI=1S/C25H35ClFN5O9/c1-23(2,3)39-20(34)32(21(35)40-24(4,5)6)17-14-16(29-19(26)30-17)31(11-28-14)18-13(27)15(12(10-33)37-18)38-22(36)41-25(7,8)9/h11-13,15,18,33H,10H2,1-9H3/t12-,13+,15-,18-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate?

[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate has a molecular weight of 604.03 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate is sourced from PubChem (CID 135156838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).