propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate

C29H42ClN7O10P2 — CID 174028530

IUPACpropan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate
SMILESCCN(CC)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OC(C)C)OP(=O)(O)OC[C@H]1OC2C(C2n2cnc3c(N)nc(Cl)nc32)[C@H]1O
InChIInChI=1S/C29H42ClN7O10P2/c1-6-36(7-2)13-12-18-10-8-9-11-19(18)46-48(40,35-17(5)28(39)44-16(3)4)47-49(41,42)43-14-20-24(38)21-23(25(21)45-20)37-15-32-22-26(31)33-29(30)34-27(22)37/h8-11,15-17,20-21,23-25,38H,6-7,12-14H2,1-5H3,(H,35,40)(H,41,42)(H2,31,33,34)/t17-,20+,21?,23?,24-,25?,48?/m0/s1
InChIKeyTUNNCDYHGXCJRB-DDKKYPJSSA-N
MW746.09 g/mol
LogP3.50
Rot. Bonds17

About propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate (PubChem CID 174028530) has the molecular formula C29H42ClN7O10P2 and a molecular weight of 746.09 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate
PubChem CID174028530
Molecular FormulaC29H42ClN7O10P2
Molecular Weight746.09 g/mol
Exact Mass745.22
IUPAC Namepropan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate
SMILESCCN(CC)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OC(C)C)OP(=O)(O)OC[C@H]1OC2C(C2n2cnc3c(N)nc(Cl)nc32)[C@H]1O
InChIInChI=1S/C29H42ClN7O10P2/c1-6-36(7-2)13-12-18-10-8-9-11-19(18)46-48(40,35-17(5)28(39)44-16(3)4)47-49(41,42)43-14-20-24(38)21-23(25(21)45-20)37-15-32-22-26(31)33-29(30)34-27(22)37/h8-11,15-17,20-21,23-25,38H,6-7,12-14H2,1-5H3,(H,35,40)(H,41,42)(H2,31,33,34)/t17-,20+,21?,23?,24-,25?,48?/m0/s1
InChIKeyTUNNCDYHGXCJRB-DDKKYPJSSA-N
XLogP3.50
TPSA222.71 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.09
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate
CID 163961783
benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 159422631
[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate
CID 163456361
benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane
CID 160806535
propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate
CID 90301275
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90445043
methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 11848761
propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134227089
propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119537
propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123378459
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549
propan-2-yl (2R)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118126165

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate (CID 174028530) is propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate is CCN(CC)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OC(C)C)OP(=O)(O)OC[C@H]1OC2C(C2n2cnc3c(N)nc(Cl)nc32)[C@H]1O.
What is the InChIKey of propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate?
The InChIKey is TUNNCDYHGXCJRB-DDKKYPJSSA-N. The full InChI is InChI=1S/C29H42ClN7O10P2/c1-6-36(7-2)13-12-18-10-8-9-11-19(18)46-48(40,35-17(5)28(39)44-16(3)4)47-49(41,42)43-14-20-24(38)21-23(25(21)45-20)37-15-32-22-26(31)33-29(30)34-27(22)37/h8-11,15-17,20-21,23-25,38H,6-7,12-14H2,1-5H3,(H,35,40)(H,41,42)(H2,31,33,34)/t17-,20+,21?,23?,24-,25?,48?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate has a molecular weight of 746.09 g/mol, XLogP of 3.50, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[[(3R,4R,6S)-6-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl]oxy-[2-[2-(diethylamino)ethyl]phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 174028530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).