tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C30H41N5O7P2 — CID 129118101

IUPACtert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H]2OC(C)(C)OC2C(O)c2cn(COCc3ccccc3)c3c(/N=P/P)ncnc23)COC1(C)C
InChIInChI=1S/C30H41N5O7P2/c1-28(2,3)42-27(37)35-20(15-39-29(35,4)5)24-25(41-30(6,7)40-24)23(36)19-13-34(17-38-14-18-11-9-8-10-12-18)22-21(19)31-16-32-26(22)33-44-43/h8-13,16,20,23-25,36H,14-15,17,43H2,1-7H3/t20-,23?,24-,25?/m1/s1
InChIKeyJLKIBQZUORJSDU-OEPDRHGHSA-N
MW645.63 g/mol
LogP6.08
Rot. Bonds8

About tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 129118101) has the molecular formula C30H41N5O7P2 and a molecular weight of 645.63 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID129118101
Molecular FormulaC30H41N5O7P2
Molecular Weight645.63 g/mol
Exact Mass645.25
IUPAC Nametert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H]2OC(C)(C)OC2C(O)c2cn(COCc3ccccc3)c3c(/N=P/P)ncnc23)COC1(C)C
InChIInChI=1S/C30H41N5O7P2/c1-28(2,3)42-27(37)35-20(15-39-29(35,4)5)24-25(41-30(6,7)40-24)23(36)19-13-34(17-38-14-18-11-9-8-10-12-18)22-21(19)31-16-32-26(22)33-44-43/h8-13,16,20,23-25,36H,14-15,17,43H2,1-7H3/t20-,23?,24-,25?/m1/s1
InChIKeyJLKIBQZUORJSDU-OEPDRHGHSA-N
XLogP6.08
TPSA129.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11145972
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4S)-2,2-dimethyl-4-(1-phenylmethoxycyclopropyl)-1,3-oxazolidine-3-carboxylate
CID 140762758
tert-butyl (4S)-4-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10917728
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11248124
benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 13006163
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 129118101) is tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@H]2OC(C)(C)OC2C(O)c2cn(COCc3ccccc3)c3c(/N=P/P)ncnc23)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JLKIBQZUORJSDU-OEPDRHGHSA-N. The full InChI is InChI=1S/C30H41N5O7P2/c1-28(2,3)42-27(37)35-20(15-39-29(35,4)5)24-25(41-30(6,7)40-24)23(36)19-13-34(17-38-14-18-11-9-8-10-12-18)22-21(19)31-16-32-26(22)33-44-43/h8-13,16,20,23-25,36H,14-15,17,43H2,1-7H3/t20-,23?,24-,25?/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 645.63 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 129118101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).