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-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate

C78H85N12O14P — CID 59438984

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-hydroxyoxolan-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)CC1O)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/C78H85N12O14P/c1-7-38-100-105(101-44-64-62(91)39-68(102-64)89-47-84-70-72(80-45-82-74(70)89)86-67(93)22-15-37-88(4)77(95)98-42-61-59-20-13-11-18-57(59)58-19-12-14-21-60(58)61)104-63-40-69(90-48-85-71-73(81-46-83-75(71)90)87-76(94)51-26-24-50(25-27-51)41-79-66(92)36-23-49(2)3)103-65(63)43-99-78(52-16-9-8-10-17-52,53-28-32-55(96-5)33-29-53)54-30-34-56(97-6)35-31-54/h8-14,16-21,24-35,45-49,61-65,68-69,91H,7,15,22-23,36-44H2,1-6H3,(H,79,92)(H,80,82,86,93)(H,81,83,87,94)/t62?,63?,64-,65-,68-,69-,105?/m1/s1
InChIKeyDUKJFOVAMLAGIX-VYAQPDBNSA-N
MW1445.58 g/mol
LogP12.59
Rot. Bonds32

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-hydroxyoxolan-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-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 59438984) has the molecular formula C78H85N12O14P and a molecular weight of 1445.58 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-hydroxyoxolan-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-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
PubChem CID59438984
Molecular FormulaC78H85N12O14P
Molecular Weight1445.58 g/mol
Exact Mass1444.60
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-hydroxyoxolan-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)CC1O)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/C78H85N12O14P/c1-7-38-100-105(101-44-64-62(91)39-68(102-64)89-47-84-70-72(80-45-82-74(70)89)86-67(93)22-15-37-88(4)77(95)98-42-61-59-20-13-11-18-57(59)58-19-12-14-21-60(58)61)104-63-40-69(90-48-85-71-73(81-46-83-75(71)90)87-76(94)51-26-24-50(25-27-51)41-79-66(92)36-23-49(2)3)103-65(63)43-99-78(52-16-9-8-10-17-52,53-28-32-55(96-5)33-29-53)54-30-34-56(97-6)35-31-54/h8-14,16-21,24-35,45-49,61-65,68-69,91H,7,15,22-23,36-44H2,1-6H3,(H,79,92)(H,80,82,86,93)(H,81,83,87,94)/t62?,63?,64-,65-,68-,69-,105?/m1/s1
InChIKeyDUKJFOVAMLAGIX-VYAQPDBNSA-N
XLogP12.59
TPSA298.11 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.58
LogP ≤ 512.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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-hydroxyoxolan-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-hydroxyoxolan-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-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate (CID 59438984) 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-hydroxyoxolan-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-hydroxyoxolan-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-hydroxyoxolan-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)CC1O)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-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?
The InChIKey is DUKJFOVAMLAGIX-VYAQPDBNSA-N. The full InChI is InChI=1S/C78H85N12O14P/c1-7-38-100-105(101-44-64-62(91)39-68(102-64)89-47-84-70-72(80-45-82-74(70)89)86-67(93)22-15-37-88(4)77(95)98-42-61-59-20-13-11-18-57(59)58-19-12-14-21-60(58)61)104-63-40-69(90-48-85-71-73(81-46-83-75(71)90)87-76(94)51-26-24-50(25-27-51)41-79-66(92)36-23-49(2)3)103-65(63)43-99-78(52-16-9-8-10-17-52,53-28-32-55(96-5)33-29-53)54-30-34-56(97-6)35-31-54/h8-14,16-21,24-35,45-49,61-65,68-69,91H,7,15,22-23,36-44H2,1-6H3,(H,79,92)(H,80,82,86,93)(H,81,83,87,94)/t62?,63?,64-,65-,68-,69-,105?/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-hydroxyoxolan-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-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 1445.58 g/mol, XLogP of 12.59, 32 rotatable bonds, 4 hydrogen bond donors, and 22 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-hydroxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 59438984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).