tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate

C153H135F3N15O13P — CID 154698101

About tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate

tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate (PubChem CID 154698101) has the molecular formula C153H135F3N15O13P and a molecular weight of 2479.82 g/mol. Its IUPAC name is tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate.

Molecular Properties

• Compound Name: tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate
• PubChem CID: 154698101
• Molecular Formula: C153H135F3N15O13P
• Molecular Weight: 2479.82 g/mol
• Exact Mass: 2478.01
• IUPAC Name: tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate
• SMILES: COc1ccc(CO[C@@H]2[C@@H](F)[C@@H](C(Cc3ccccc3)(Cc3ccccc3)OP(=O)(OC(Cc3ccccc3)(Cc3ccccc3)[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccccc6)ncnc54)[C@H](OCc4ccc(OC)cc4)[C@H]3F)OC(Cc3ccccc3)(Cc3ccccc3)[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccccc6)ncnc54)[C@H](OCc4ccc(OC)cc4)[C@H]3F)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1
• InChI: InChI=1S/C153H135F3N15O13P/c1-173-124-85-79-112(80-86-124)97-176-133-127(154)136(179-145(133)169-103-163-130-139(157-100-160-142(130)169)166-151(115-61-31-10-32-62-115,116-63-33-11-34-64-116)117-65-35-12-36-66-117)148(91-106-49-19-4-20-50-106,92-107-51-21-5-22-52-107)182-185(172,183-149(93-108-53-23-6-24-54-108,94-109-55-25-7-26-56-109)137-128(155)134(177-98-113-81-87-125(174-2)88-82-113)146(180-137)170-104-164-131-140(158-101-161-143(131)170)167-152(118-67-37-13-38-68-118,119-69-39-14-40-70-119)120-71-41-15-42-72-120)184-150(95-110-57-27-8-28-58-110,96-111-59-29-9-30-60-111)138-129(156)135(178-99-114-83-89-126(175-3)90-84-114)147(181-138)171-105-165-132-141(159-102-162-144(132)171)168-153(121-73-43-16-44-74-121,122-75-45-17-46-76-122)123-77-47-18-48-78-123/h4-90,100-105,127-129,133-138,145-147H,91-99H2,1-3H3,(H,157,160,166)(H,158,161,167)(H,159,162,168)/t127-,128-,129-,133-,134-,135-,136+,137+,138+,145-,146-,147-/m1/s1
• InChIKey: OATOOORCTGLNAE-GONMWAFBSA-N
• XLogP: 30.04
• TPSA: 294.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 51
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2479.82
LogP ≤ 5	30.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate?

The IUPAC name of tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate (CID 154698101) is tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate.

What is the SMILES notation for tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate?

The canonical SMILES for tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate is COc1ccc(CO[C@@H]2[C@@H](F)[C@@H](C(Cc3ccccc3)(Cc3ccccc3)OP(=O)(OC(Cc3ccccc3)(Cc3ccccc3)[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccccc6)ncnc54)[C@H](OCc4ccc(OC)cc4)[C@H]3F)OC(Cc3ccccc3)(Cc3ccccc3)[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccccc6)ncnc54)[C@H](OCc4ccc(OC)cc4)[C@H]3F)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.

What is the InChIKey of tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate?

The InChIKey is OATOOORCTGLNAE-GONMWAFBSA-N. The full InChI is InChI=1S/C153H135F3N15O13P/c1-173-124-85-79-112(80-86-124)97-176-133-127(154)136(179-145(133)169-103-163-130-139(157-100-160-142(130)169)166-151(115-61-31-10-32-62-115,116-63-33-11-34-64-116)117-65-35-12-36-66-117)148(91-106-49-19-4-20-50-106,92-107-51-21-5-22-52-107)182-185(172,183-149(93-108-53-23-6-24-54-108,94-109-55-25-7-26-56-109)137-128(155)134(177-98-113-81-87-125(174-2)88-82-113)146(180-137)170-104-164-131-140(158-101-161-143(131)170)167-152(118-67-37-13-38-68-118,119-69-39-14-40-70-119)120-71-41-15-42-72-120)184-150(95-110-57-27-8-28-58-110,96-111-59-29-9-30-60-111)138-129(156)135(178-99-114-83-89-126(175-3)90-84-114)147(181-138)171-105-165-132-141(159-102-162-144(132)171)168-153(121-73-43-16-44-74-121,122-75-45-17-46-76-122)123-77-47-18-48-78-123/h4-90,100-105,127-129,133-138,145-147H,91-99H2,1-3H3,(H,157,160,166)(H,158,161,167)(H,159,162,168)/t127-,128-,129-,133-,134-,135-,136+,137+,138+,145-,146-,147-/m1/s1.

What are the key properties of tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate?

tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate has a molecular weight of 2479.82 g/mol, XLogP of 30.04, 51 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate is sourced from PubChem (CID 154698101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).