9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate

C37H45N5O14 — CID 53325178

About 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate

9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate (PubChem CID 53325178) has the molecular formula C37H45N5O14 and a molecular weight of 783.79 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate
• PubChem CID: 53325178
• Molecular Formula: C37H45N5O14
• Molecular Weight: 783.79 g/mol
• Exact Mass: 783.30
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate
• SMILES: O=C(C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N[C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C37H45N5O14/c43-16-26-31(48)32(49)29(46)24(55-26)14-28(45)40-23(34(51)39-15-25-30(47)33(50)35(56-25)42-13-11-27(44)41-36(42)52)10-5-12-38-37(53)54-17-22-20-8-3-1-6-18(20)19-7-2-4-9-21(19)22/h1-4,6-9,11,13,22-26,29-33,35,43,46-50H,5,10,12,14-17H2,(H,38,53)(H,39,51)(H,40,45)(H,41,44,52)/t23-,24+,25+,26+,29-,30+,31-,32+,33+,35+/m0/s1
• InChIKey: BYUDSSLGAXBZNG-ZXAOOICNSA-N
• XLogP: -2.69
• TPSA: 291.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.79
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate (CID 53325178) is 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate is O=C(C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N[C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate?

The InChIKey is BYUDSSLGAXBZNG-ZXAOOICNSA-N. The full InChI is InChI=1S/C37H45N5O14/c43-16-26-31(48)32(49)29(46)24(55-26)14-28(45)40-23(34(51)39-15-25-30(47)33(50)35(56-25)42-13-11-27(44)41-36(42)52)10-5-12-38-37(53)54-17-22-20-8-3-1-6-18(20)19-7-2-4-9-21(19)22/h1-4,6-9,11,13,22-26,29-33,35,43,46-50H,5,10,12,14-17H2,(H,38,53)(H,39,51)(H,40,45)(H,41,44,52)/t23-,24+,25+,26+,29-,30+,31-,32+,33+,35+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate?

9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate has a molecular weight of 783.79 g/mol, XLogP of -2.69, 14 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate is sourced from PubChem (CID 53325178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).