9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate

C39H40N6O10 — CID 23257050

IUPAC9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate
SMILESO=C(CCCCCO[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(=O)OCCc4ccc([N+](=O)[O-])cc4)ncnc32)O[C@@H]1CO)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H40N6O10/c46-20-31-35(52-18-7-1-2-12-32(47)54-21-30-28-10-5-3-8-26(28)27-9-4-6-11-29(27)30)34(48)38(55-31)44-23-42-33-36(40-22-41-37(33)44)43-39(49)53-19-17-24-13-15-25(16-14-24)45(50)51/h3-6,8-11,13-16,22-23,30-31,34-35,38,46,48H,1-2,7,12,17-21H2,(H,40,41,43,49)/t31-,34-,35-,38-/m1/s1
InChIKeyBGMKNPXNTGFKBQ-BBKOCAQVSA-N
MW752.78 g/mol
LogP5.08
Rot. Bonds16

About 9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate

9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate (PubChem CID 23257050) has the molecular formula C39H40N6O10 and a molecular weight of 752.78 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate
PubChem CID23257050
Molecular FormulaC39H40N6O10
Molecular Weight752.78 g/mol
Exact Mass752.28
IUPAC Name9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate
SMILESO=C(CCCCCO[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(=O)OCCc4ccc([N+](=O)[O-])cc4)ncnc32)O[C@@H]1CO)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H40N6O10/c46-20-31-35(52-18-7-1-2-12-32(47)54-21-30-28-10-5-3-8-26(28)27-9-4-6-11-29(27)30)34(48)38(55-31)44-23-42-33-36(40-22-41-37(33)44)43-39(49)53-19-17-24-13-15-25(16-14-24)45(50)51/h3-6,8-11,13-16,22-23,30-31,34-35,38,46,48H,1-2,7,12,17-21H2,(H,40,41,43,49)/t31-,34-,35-,38-/m1/s1
InChIKeyBGMKNPXNTGFKBQ-BBKOCAQVSA-N
XLogP5.08
TPSA210.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.78
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid
CID 23257066
2-(4-nitrophenyl)ethyl N-[9-[(2R,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]purin-6-yl]carbamate
CID 14805368
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate
CID 15333736
2-(2-chloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl carbonate
CID 15289345
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]purin-6-yl]carbamate
CID 87103623
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 139663579
N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide
CID 11047891
[(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[2-(2-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl] 2-(2-nitrophenyl)ethyl carbonate
CID 54281147
2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate
CID 102337556
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide
CID 175677260
(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88650445
N-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 10840554

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate (CID 23257050) is 9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate is O=C(CCCCCO[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(=O)OCCc4ccc([N+](=O)[O-])cc4)ncnc32)O[C@@H]1CO)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate?
The InChIKey is BGMKNPXNTGFKBQ-BBKOCAQVSA-N. The full InChI is InChI=1S/C39H40N6O10/c46-20-31-35(52-18-7-1-2-12-32(47)54-21-30-28-10-5-3-8-26(28)27-9-4-6-11-29(27)30)34(48)38(55-31)44-23-42-33-36(40-22-41-37(33)44)43-39(49)53-19-17-24-13-15-25(16-14-24)45(50)51/h3-6,8-11,13-16,22-23,30-31,34-35,38,46,48H,1-2,7,12,17-21H2,(H,40,41,43,49)/t31-,34-,35-,38-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate?
9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate has a molecular weight of 752.78 g/mol, XLogP of 5.08, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 6-[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoate is sourced from PubChem (CID 23257050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).