[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate

C72H73N8O16P — CID 59439028

IUPAC[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate
SMILESCCCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)OCC5c6ccccc6-c6ccccc65)cc4)ncnc32)CC1OC(=O)CCC(C)=O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C72H73N8O16P/c1-6-34-91-97(96-59-36-62(79-38-44(2)68(83)78-70(79)85)93-60(59)40-90-72(48-14-8-7-9-15-48,49-25-29-51(87-4)30-26-49)50-27-31-52(88-5)32-28-50)92-41-61-58(95-64(82)33-20-45(3)81)35-63(94-61)80-43-76-65-66(74-42-75-67(65)80)77-69(84)47-23-21-46(22-24-47)37-73-71(86)89-39-57-55-18-12-10-16-53(55)54-17-11-13-19-56(54)57/h7-19,21-32,38,42-43,57-63H,6,20,33-37,39-41H2,1-5H3,(H,73,86)(H,78,83,85)(H,74,75,77,84)/t58?,59?,60-,61-,62-,63-,97?/m1/s1
InChIKeyBIWBYZOZTBEPPD-DZFDWDKRSA-N
MW1337.39 g/mol
LogP10.91
Rot. Bonds28

About [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate

[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 59439028) has the molecular formula C72H73N8O16P and a molecular weight of 1337.39 g/mol. Its IUPAC name is [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate
PubChem CID59439028
Molecular FormulaC72H73N8O16P
Molecular Weight1337.39 g/mol
Exact Mass1336.49
IUPAC Name[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate
SMILESCCCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)OCC5c6ccccc6-c6ccccc65)cc4)ncnc32)CC1OC(=O)CCC(C)=O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C72H73N8O16P/c1-6-34-91-97(96-59-36-62(79-38-44(2)68(83)78-70(79)85)93-60(59)40-90-72(48-14-8-7-9-15-48,49-25-29-51(87-4)30-26-49)50-27-31-52(88-5)32-28-50)92-41-61-58(95-64(82)33-20-45(3)81)35-63(94-61)80-43-76-65-66(74-42-75-67(65)80)77-69(84)47-23-21-46(22-24-47)37-73-71(86)89-39-57-55-18-12-10-16-53(55)54-17-11-13-19-56(54)57/h7-19,21-32,38,42-43,57-63H,6,20,33-37,39-41H2,1-5H3,(H,73,86)(H,78,83,85)(H,74,75,77,84)/t58?,59?,60-,61-,62-,63-,97?/m1/s1
InChIKeyBIWBYZOZTBEPPD-DZFDWDKRSA-N
XLogP10.91
TPSA283.10 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.39
LogP ≤ 510.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate (CID 59439028) is [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate is CCCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)OCC5c6ccccc6-c6ccccc65)cc4)ncnc32)CC1OC(=O)CCC(C)=O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
The InChIKey is BIWBYZOZTBEPPD-DZFDWDKRSA-N. The full InChI is InChI=1S/C72H73N8O16P/c1-6-34-91-97(96-59-36-62(79-38-44(2)68(83)78-70(79)85)93-60(59)40-90-72(48-14-8-7-9-15-48,49-25-29-51(87-4)30-26-49)50-27-31-52(88-5)32-28-50)92-41-61-58(95-64(82)33-20-45(3)81)35-63(94-61)80-43-76-65-66(74-42-75-67(65)80)77-69(84)47-23-21-46(22-24-47)37-73-71(86)89-39-57-55-18-12-10-16-53(55)54-17-11-13-19-56(54)57/h7-19,21-32,38,42-43,57-63H,6,20,33-37,39-41H2,1-5H3,(H,73,86)(H,78,83,85)(H,74,75,77,84)/t58?,59?,60-,61-,62-,63-,97?/m1/s1.
What are the key properties of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 1337.39 g/mol, XLogP of 10.91, 28 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[6-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 59439028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).