9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate

C87H105N13O15P2 — CID 59439020

IUPAC9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
SMILESCCCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)ncnc32)CC1OP(OCCC)N(C(C)C)C(C)C)OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)CCC(C)C)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C87H105N13O15P2/c1-12-44-109-116(100(57(5)6)58(7)8)114-71-46-77(98-54-93-79-81(89-52-91-83(79)98)95-76(102)28-21-43-97(9)86(104)107-49-70-68-26-19-17-24-66(68)67-25-18-20-27-69(67)70)113-74(71)51-111-117(110-45-13-2)115-72-47-78(99-55-94-80-82(90-53-92-84(80)99)96-85(103)60-32-30-59(31-33-60)48-88-75(101)42-29-56(3)4)112-73(72)50-108-87(61-22-15-14-16-23-61,62-34-38-64(105-10)39-35-62)63-36-40-65(106-11)41-37-63/h14-20,22-27,30-41,52-58,70-74,77-78H,12-13,21,28-29,42-51H2,1-11H3,(H,88,101)(H,89,91,95,102)(H,90,92,96,103)/t71?,72?,73-,74-,77-,78-,116?,117?/m1/s1
InChIKeyNXBUEWZJQAFATO-WNZKAWMVSA-N
MW1634.82 g/mol
LogP16.38
Rot. Bonds40

About 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 59439020) has the molecular formula C87H105N13O15P2 and a molecular weight of 1634.82 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
PubChem CID59439020
Molecular FormulaC87H105N13O15P2
Molecular Weight1634.82 g/mol
Exact Mass1633.73
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
SMILESCCCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)ncnc32)CC1OP(OCCC)N(C(C)C)C(C)C)OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)CCC(C)C)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C87H105N13O15P2/c1-12-44-109-116(100(57(5)6)58(7)8)114-71-46-77(98-54-93-79-81(89-52-91-83(79)98)95-76(102)28-21-43-97(9)86(104)107-49-70-68-26-19-17-24-66(68)67-25-18-20-27-69(67)70)113-74(71)51-111-117(110-45-13-2)115-72-47-78(99-55-94-80-82(90-53-92-84(80)99)96-85(103)60-32-30-59(31-33-60)48-88-75(101)42-29-56(3)4)112-73(72)50-108-87(61-22-15-14-16-23-61,62-34-38-64(105-10)39-35-62)63-36-40-65(106-11)41-37-63/h14-20,22-27,30-41,52-58,70-74,77-78H,12-13,21,28-29,42-51H2,1-11H3,(H,88,101)(H,89,91,95,102)(H,90,92,96,103)/t71?,72?,73-,74-,77-,78-,116?,117?/m1/s1
InChIKeyNXBUEWZJQAFATO-WNZKAWMVSA-N
XLogP16.38
TPSA299.58 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.82
LogP ≤ 516.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate (CID 59439020) is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate is CCCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)ncnc32)CC1OP(OCCC)N(C(C)C)C(C)C)OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)CCC(C)C)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?
The InChIKey is NXBUEWZJQAFATO-WNZKAWMVSA-N. The full InChI is InChI=1S/C87H105N13O15P2/c1-12-44-109-116(100(57(5)6)58(7)8)114-71-46-77(98-54-93-79-81(89-52-91-83(79)98)95-76(102)28-21-43-97(9)86(104)107-49-70-68-26-19-17-24-66(68)67-25-18-20-27-69(67)70)113-74(71)51-111-117(110-45-13-2)115-72-47-78(99-55-94-80-82(90-53-92-84(80)99)96-85(103)60-32-30-59(31-33-60)48-88-75(101)42-29-56(3)4)112-73(72)50-108-87(61-22-15-14-16-23-61,62-34-38-64(105-10)39-35-62)63-36-40-65(106-11)41-37-63/h14-20,22-27,30-41,52-58,70-74,77-78H,12-13,21,28-29,42-51H2,1-11H3,(H,88,101)(H,89,91,95,102)(H,90,92,96,103)/t71?,72?,73-,74-,77-,78-,116?,117?/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 1634.82 g/mol, XLogP of 16.38, 40 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 59439020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).