methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

C70H98BrN9O17P2Si2 — CID 162346536

IUPACmethyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCC/N=c1\nc(N(CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)c2ccc(Br)cc2)ccn1[C@@H]1O[C@H](COP(=O)(OCCC#N)OCCC#N)[C@@H](OP(=O)(OCCC#N)OCCC#N)[C@H]1OCO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C70H98BrN9O17P2Si2/c1-48(2)100(49(3)4,50(5)6)94-46-80(66(81)54-29-31-55(71)32-30-54)63-33-39-79(69(78-63)76-38-19-18-28-61(68(82)86-13)77-70(83)87-44-60-58-26-16-14-24-56(58)57-25-15-17-27-59(57)60)67-65(88-47-95-101(51(7)8,52(9)10)53(11)12)64(97-99(85,91-42-22-36-74)92-43-23-37-75)62(96-67)45-93-98(84,89-40-20-34-72)90-41-21-35-73/h14-17,24-27,29-33,39,48-53,60-62,64-65,67H,18-23,28,38,40-47H2,1-13H3,(H,77,83)/b76-69+/t61-,62+,64+,65+,67+/m0/s1
InChIKeyMNANHMIHTROATD-ZFFGMJHSSA-N
MW1535.62 g/mol
LogP15.36
Rot. Bonds42

About methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (PubChem CID 162346536) has the molecular formula C70H98BrN9O17P2Si2 and a molecular weight of 1535.62 g/mol. Its IUPAC name is methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
PubChem CID162346536
Molecular FormulaC70H98BrN9O17P2Si2
Molecular Weight1535.62 g/mol
Exact Mass1533.53
IUPAC Namemethyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCC/N=c1\nc(N(CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)c2ccc(Br)cc2)ccn1[C@@H]1O[C@H](COP(=O)(OCCC#N)OCCC#N)[C@@H](OP(=O)(OCCC#N)OCCC#N)[C@H]1OCO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C70H98BrN9O17P2Si2/c1-48(2)100(49(3)4,50(5)6)94-46-80(66(81)54-29-31-55(71)32-30-54)63-33-39-79(69(78-63)76-38-19-18-28-61(68(82)86-13)77-70(83)87-44-60-58-26-16-14-24-56(58)57-25-15-17-27-59(57)60)67-65(88-47-95-101(51(7)8,52(9)10)53(11)12)64(97-99(85,91-42-22-36-74)92-43-23-37-75)62(96-67)45-93-98(84,89-40-20-34-72)90-41-21-35-73/h14-17,24-27,29-33,39,48-53,60-62,64-65,67H,18-23,28,38,40-47H2,1-13H3,(H,77,83)/b76-69+/t61-,62+,64+,65+,67+/m0/s1
InChIKeyMNANHMIHTROATD-ZFFGMJHSSA-N
XLogP15.36
TPSA336.72 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.62
LogP ≤ 515.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (CID 162346536) is methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is COC(=O)[C@H](CCCC/N=c1\nc(N(CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)c2ccc(Br)cc2)ccn1[C@@H]1O[C@H](COP(=O)(OCCC#N)OCCC#N)[C@@H](OP(=O)(OCCC#N)OCCC#N)[C@H]1OCO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The InChIKey is MNANHMIHTROATD-ZFFGMJHSSA-N. The full InChI is InChI=1S/C70H98BrN9O17P2Si2/c1-48(2)100(49(3)4,50(5)6)94-46-80(66(81)54-29-31-55(71)32-30-54)63-33-39-79(69(78-63)76-38-19-18-28-61(68(82)86-13)77-70(83)87-44-60-58-26-16-14-24-56(58)57-25-15-17-27-59(57)60)67-65(88-47-95-101(51(7)8,52(9)10)53(11)12)64(97-99(85,91-42-22-36-74)92-43-23-37-75)62(96-67)45-93-98(84,89-40-20-34-72)90-41-21-35-73/h14-17,24-27,29-33,39,48-53,60-62,64-65,67H,18-23,28,38,40-47H2,1-13H3,(H,77,83)/b76-69+/t61-,62+,64+,65+,67+/m0/s1.
What are the key properties of methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate has a molecular weight of 1535.62 g/mol, XLogP of 15.36, 42 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[[1-[(2R,3R,4R,5R)-4-[bis(2-cyanoethoxy)phosphoryloxy]-5-[bis(2-cyanoethoxy)phosphoryloxymethyl]-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-4-[(4-bromobenzoyl)-[tri(propan-2-yl)silyloxymethyl]amino]pyrimidin-2-ylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 162346536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).