D-Pemetrexed Hydrate

C20H21N5Na2O6 — CID 137190285

IUPAC—
SMILESNc1nc2[nH]cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1.[Na].[Na]
InChIInChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/t13-;;/m1../s1
InChIKeyPSXPIRGEVYHPKP-FFXKMJQXSA-N
MW473.40 g/mol
LogP-0.10
Rot. Bonds9

About D-Pemetrexed Hydrate

D-Pemetrexed Hydrate (PubChem CID 137190285) has the molecular formula C20H21N5Na2O6 and a molecular weight of 473.40 g/mol.

Molecular Properties

Compound NameD-Pemetrexed Hydrate
PubChem CID137190285
Molecular FormulaC20H21N5Na2O6
Molecular Weight473.40 g/mol
Exact Mass473.13
IUPAC Name—
SMILESNc1nc2[nH]cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1.[Na].[Na]
InChIInChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/t13-;;/m1../s1
InChIKeyPSXPIRGEVYHPKP-FFXKMJQXSA-N
XLogP-0.10
TPSA191.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.40
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
disodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;hydride
CID 173109828
2-[[4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 171369709
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 167287835
(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135877968
CID 154730508
CID 154730508
4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 137256273
(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
CID 168850101
4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid
CID 135981108
2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid
CID 137093447
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-methylbutanoic acid
CID 135488889
(2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 157106421

Frequently Asked Questions

What is the IUPAC name of D-Pemetrexed Hydrate?
The IUPAC name of D-Pemetrexed Hydrate (CID 137190285) is not available.
What is the SMILES notation for D-Pemetrexed Hydrate?
The canonical SMILES for D-Pemetrexed Hydrate is Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1.[Na].[Na].
What is the InChIKey of D-Pemetrexed Hydrate?
The InChIKey is PSXPIRGEVYHPKP-FFXKMJQXSA-N. The full InChI is InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/t13-;;/m1../s1.
What are the key properties of D-Pemetrexed Hydrate?
D-Pemetrexed Hydrate has a molecular weight of 473.40 g/mol, XLogP of -0.10, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for D-Pemetrexed Hydrate is sourced from PubChem (CID 137190285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).