bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid

C26H39ClFN5O14P2 — CID 130441477

IUPACbis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)C(F)[C@@H]1O)OCOC(=O)OC(C)C
InChIInChI=1S/C26H39ClFN5O14P2/c1-14(2)45-25(35)40-11-43-49(39,44-12-41-26(36)46-15(3)4)13-48(37,38)42-9-17-20(34)18(28)23(47-17)33-10-29-19-21(30-16-7-5-6-8-16)31-24(27)32-22(19)33/h10,14-18,20,23,34H,5-9,11-13H2,1-4H3,(H,37,38)(H,30,31,32)/t17-,18?,20-,23-/m1/s1
InChIKeyBXCLVMGKSFNTSP-NOJOORHWSA-N
MW762.02 g/mol
LogP4.85
Rot. Bonds16

About bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid

bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid (PubChem CID 130441477) has the molecular formula C26H39ClFN5O14P2 and a molecular weight of 762.02 g/mol. Its IUPAC name is bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid.

Molecular Properties

Compound Namebis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid
PubChem CID130441477
Molecular FormulaC26H39ClFN5O14P2
Molecular Weight762.02 g/mol
Exact Mass761.16
IUPAC Namebis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)C(F)[C@@H]1O)OCOC(=O)OC(C)C
InChIInChI=1S/C26H39ClFN5O14P2/c1-14(2)45-25(35)40-11-43-49(39,44-12-41-26(36)46-15(3)4)13-48(37,38)42-9-17-20(34)18(28)23(47-17)33-10-29-19-21(30-16-7-5-6-8-16)31-24(27)32-22(19)33/h10,14-18,20,23,34H,5-9,11-13H2,1-4H3,(H,37,38)(H,30,31,32)/t17-,18?,20-,23-/m1/s1
InChIKeyBXCLVMGKSFNTSP-NOJOORHWSA-N
XLogP4.85
TPSA238.21 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.02
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 154988349
[[(2R,3R,4S,5R)-5-[2-chloro-6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206140
[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657003
[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid
CID 130438321
[[(3R,4S,5R)-5-[6-(cyclopentylamino)-2-[hydroxy(oxan-4-yl)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155463633
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 146472843
bis(methoxycarbonyloxy)methoxy-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid
CID 153325489
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(4-methylphenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139482006
[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139571718
[[(2S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate
CID 166644896

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid?
The IUPAC name of bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid (CID 130441477) is bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid.
What is the SMILES notation for bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid?
The canonical SMILES for bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid is CC(C)OC(=O)OCOP(=O)(CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)C(F)[C@@H]1O)OCOC(=O)OC(C)C.
What is the InChIKey of bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid?
The InChIKey is BXCLVMGKSFNTSP-NOJOORHWSA-N. The full InChI is InChI=1S/C26H39ClFN5O14P2/c1-14(2)45-25(35)40-11-43-49(39,44-12-41-26(36)46-15(3)4)13-48(37,38)42-9-17-20(34)18(28)23(47-17)33-10-29-19-21(30-16-7-5-6-8-16)31-24(27)32-22(19)33/h10,14-18,20,23,34H,5-9,11-13H2,1-4H3,(H,37,38)(H,30,31,32)/t17-,18?,20-,23-/m1/s1.
What are the key properties of bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid?
bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid has a molecular weight of 762.02 g/mol, XLogP of 4.85, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 130441477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).